Ahmad Zainul Ihsan
Crystal Structure Ontology
A reference to the unit of measure of a quantity (variable or constant) of interest.
hasBasis represents the relationship between a lattice or coordinate vector basis and basis.
has basis
hasCrystalSystem represents the relationship between unit cell and crystal system.
has crystal system
hasFirstAxisVector represents the relationship between a basis and a coordinate vector to define the coordianates of the axis vector the first basis
has first axis vector
hasLattice represents the relationship between a crystal structure and lattice.
has lattice
has lattice parameter angle
has lattice parameter length
hasPositionVector represents the relationship between entity and position vector.
has position vector
hasSexondAxisVector represents the relationship between a basis and a coordinate vector to define the coordianates of the axis vector the second basis
has second axis vector
hasThirdAxisVector represents the relationship between a basis and a coordinate vector to define the coordianates of the axis vector the third basis
has third axis vector
hasUnitCell hasSpecies represents the relationship between a lattice and unit cells.
has unit cell
hasVectorComponent relates the Vector with 'Vector Components of Basis'
has vector component
Inverse property of hasBasis
is basis of
inverse property of hasPointGroup
is point group of
inverse property of hasSpaceGroup
is space group of
hasCartesianCoordinates represents the relationship between a site and coordinates in cartesian format it has.
has cartesian coordinates
hasElement represents the relationship between a species and atoms it has.
has element
hasFractionalCoordinates represents the relationship between a site and coordinates in fractional format it has.
has fractional coordinates
hasOccupancy represents the relationship between a structure and occupancies it has.
has occupancy
hasPointGroup represents the relationship between a space group and point groups it corresponds to.
has point group
hasSite represents the relationship between an occupancy and sites it ties.
has site
hasSpaceGroup represents the relationship between a structure and a space group it corresponds to.
has space group
hasSpecies represents the relationship between an occupancy and species it ties.
has species
Centering type of a Bravais lattice, e.g., primitive (P), base-centered (S), face-centered (F), and body-centered (I).
centering
A first vector component related to the first axis vector of a basis
first axis component
latticeParameterAngleAlpha represents lattice parameter angle alpha of lattice parameter angle in double.
lattice parameter angle alpha
latticeParameterAngleBeta represents lattice parameter angle beta of lattice parameter angle in double.
lattice parameter angle beta
latticeParameterAngleGamma represents lattice parameter angle gamma of lattice parameter angle in double.
lattice parameter angle gamma
latticeParameterLengthA represents lattice parameter length a of lattice parameter length in double.
lattice parameter length a
latticeParameterLengthB represents lattice parameter length b of lattice parameter length in double.
lattice parameter length b
latticeParameterLengthA represents lattice parameter length c of lattice parameter length in double.
lattice parameter length c
A second vector component related to the second axis vector of a basis
second axis component
A third vector component related to the third axis vector of a basis
third axis component
vector magnitude
ElementRatio represents that a species has the ratio in a double.
element ratio
PointGroupHMName represents that a point group has the Hermann-Mauguin in a string.
point group Hermann-Mauguin name
SpaceGroupID represents that a space group has the unique ID in an integer.
space group ID
SpaceGroupSymbol represents that a space group has the symbol in a string.
space group symbol
X_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in X axis.
X_axis coordinate
Y_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Y axis.
Y_axis coordinate
Z_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Z axis.
Z_axis coordinate
Atom
A chemical entity constituting the smallest component of an element having the chemical properties of the element.
A quantity is the measurement of an observable property of a particular object, event, or physical system. A quantity is always associated with the context of measurement (i.e. the thing measured, the measured value, the accuracy of measurement, etc.) whereas the underlying quantity kind is independent of any particular measurement. Thus, length is a quantity kind while the height of a rocket is a specific quantity of length; its magnitude that may be expressed in meters, feet, inches, etc. Examples of physical quantities include physical constants, such as the speed of light in a vacuum, Planck's constant, the electric permittivity of free space, and the fine structure constant. In other words, quantities are quantifiable aspects of the world, such as time, distance, velocity, mass, momentum, energy, and weight, and units are used to describe their measure. Many of which are related to each other by various physical laws, and as a result the units of some of the quantities can be expressed as products (or ratios) of powers of other units (e.g., momentum is mass times velocity and velocity is measured in distance divided by time). These relationships are discussed in dimensional analysis. Those that cannot be so expressed can be regarded as "fundamental" in this sense. A quantity is distinguished from a "quantity kind" in that the former carries a value and the latter is a type specifier.
A Quantity Kind is any observable property that can be measured and quantified numerically. Familiar examples include physical properties such as length, mass, time, force, energy, power, electric charge, etc. Less familiar examples include currency, interest rate, price to earning ratio, and information capacity.
A Quantity Value expresses the magnitude and kind of a quantity and is given by the product of a numerical value n and a unit of measure U. The number multiplying the unit is referred to as the numerical value of the quantity expressed in that unit. Refer to NIST SP 811 section 7 for more on quantity values.
A unit of measure, or unit, is a particular quantity value that has been chosen as a scale for measuring other quantities the same kind (more generally of equivalent dimension). For example, the meter is a quantity of length that has been rigorously defined and standardized by the BIPM (International Board of Weights and Measures). Any measurement of the length can be expressed as a number multiplied by the unit meter. More formally, the value of a physical quantity Q with respect to a unit (U) is expressed as the scalar multiple of a real number (n) and U, as \(Q = nU\).
Lattice types that has seven primitive lattices and seven non-primitive lattices.
Bravais Lattice
Crystal Structure
A crystal structure is described by both of the lattice geometry and atomic arrangements within the unit cell.
Crystal System
A classification scheme for crystal structures on the basis of unit cell geometry.
Cubic
Hexagonal
Lattice
A lattice defines a periodic arrangement of one or more atoms.
Lattice Parameter Angle
The three angles of edges in lattice parameter lengths characterizing the unit cell.
Lattice Parameter Length
The three edges characterize the unit cell that parallelepiped.
Monoclinic
Orthorhombic
In classical Euclidean geometry, a point is a primitive notion that models an exact location in the space, and has no length, width, or thickness.
Point
Position vector is a Euclidean vector that represents the position of a point P in space in relation to an arbitrary reference origin O.
Tetragonal
Triclinic
Trigonal
Unit Cell
Basic structural unit or building block of the crystal structure and defines the crystal structure by virtue of its geometry and the atom positions within.
Vector
(Euclidean) vector used to represent quantities that both magnitude and direction.
Vector components/vector coordinates of particular basis. It has relation to a specific basis.
Vector Component of Basis
A basis defines a spatial unit used to express fractional coordinates.
Basis
Set of vector(in 2-D two vectors and in 3-D three vectors) that linearly independent.
Coordinate Vector
A coordinate vector according to standard basis, i.e., e_x (1, 0, 0), e_y(0, 1, 0), and e_z (0, 0, 1).
Occupancy
An occupancy ties a specific species to a site.
A group of linear mappings of vector space, which is corresonpond to the group of motions in point space determining the symmetry of the macroscopic crystal, is called the point group of the crystal, furthermore of the crystal structure, and is also called the point group of its space group.
In the symmetry point of view, a set of point groups (32 point groups) is classified into the crystal system. Note that the point group describes the symmetry of macroscopic or finite object, thus the Bravais lattice (translation symmetry) is negligible.
Point Group
International Tables for Crystallography, Volume A, Fourth, revised edition, Section 8.1.5.
Site
A site is a point in a lattice.
A space group is the symmetry group of a three-dimensional crystal pattern is called its space group.
Combination of Bravais lattice, point groups, two symmetry operations (screw rotation and glide reflection) results in space groups
The nomenclature consists of a maximum of four symbols for each space group, e.g., Fm-3m(Cubic) First symbol defines the Bravais lattice centering, here is the cubic centering, C. The next three symbols defines symmetry elements with respect to viewing directions, which are different from crystal system to crystal system.
Space Group
International Tables for Crystallography, Volume !, Fourth, revised edition, Section 8.1.5.
Species
A species is the combination of atoms on each site.