pymatgen.apps.battery.insertion_battery module

This module is used for analysis of materials with potential application as intercalation batteries.

class InsertionElectrode(entries, working_ion_entry)[source]

Bases: pymatgen.apps.battery.battery_abc.AbstractElectrode

A set of topotactically related compounds, with different amounts of a single element, e.g. TiO2 and LiTiO2, that can be used to define an insertion battery electrode.

Create a new InsertionElectrode.

Parameters

  • entries – A list of ComputedStructureEntries (or subclasses) representing the different topotactic states of the battery, e.g. TiO2 and LiTiO2.

  • working_ion_entry – A single ComputedEntry or PDEntry representing the element that carries charge across the battery, e.g. Li.

as_dict()[source]

Returns: MSONAble dict

as_dict_summary(print_subelectrodes=True)[source]

Generate a summary dict.

Parameters

print_subelectrodes – Also print data on all the possible subelectrodes.

Returns

A summary of this electrode”s properties in dict format.

classmethod from_dict(d)[source]
Parameters

d (dict) – Dict representation

Returns

InsertionElectrode

property fully_charged_entry

The most charged entry along the topotactic path.

property fully_discharged_entry

The most discharged entry along the topotactic path.

get_all_entries(charge_to_discharge=True)[source]

Return all entries input for the electrode.

Parameters

charge_to_discharge – order from most charge to most discharged state? Defaults to True.

Returns

A list of all entries in the electrode (both stable and unstable), ordered by amount of the working ion.

get_max_instability(min_voltage=None, max_voltage=None)[source]

The maximum instability along a path for a specific voltage range.

Parameters

  • min_voltage – The minimum allowable voltage.

  • max_voltage – The maximum allowable voltage.

Returns

Maximum decomposition energy of all compounds along the insertion path (a subset of the path can be chosen by the optional arguments)

get_max_muO2(min_voltage=None, max_voltage=None)[source]

Maximum critical oxygen chemical potential along path.

Parameters

  • min_voltage – The minimum allowable voltage.

  • max_voltage – The maximum allowable voltage.

Returns

Maximum critical oxygen chemical of all compounds along the insertion path (a subset of the path can be chosen by the optional arguments).

get_min_instability(min_voltage=None, max_voltage=None)[source]

The minimum instability along a path for a specific voltage range.

Parameters

  • min_voltage – The minimum allowable voltage.

  • max_voltage – The maximum allowable voltage.

Returns

Minimum decomposition energy of all compounds along the insertion path (a subset of the path can be chosen by the optional arguments)

get_min_muO2(min_voltage=None, max_voltage=None)[source]

Minimum critical oxygen chemical potential along path.

Parameters

  • min_voltage – The minimum allowable voltage for a given step

  • max_voltage – The maximum allowable voltage allowable for a given step

Returns

Minimum critical oxygen chemical of all compounds along the insertion path (a subset of the path can be chosen by the optional arguments).

get_stable_entries(charge_to_discharge=True)[source]

Get the stable entries.

Parameters

charge_to_discharge – order from most charge to most discharged state? Default to True.

Returns

A list of stable entries in the electrode, ordered by amount of the working ion.

get_sub_electrodes(adjacent_only=True, include_myself=True)[source]

If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. For example, an LiTiO2 electrode might contain three subelectrodes: [LiTiO2 –> TiO2, LiTiO2 –> Li0.5TiO2, Li0.5TiO2 –> TiO2] This method can be used to return all the subelectrodes with some options

Parameters

  • adjacent_only – Only return electrodes from compounds that are adjacent on the convex hull, i.e. no electrodes returned will have multiple voltage steps if this is set True.

  • include_myself – Include this identical electrode in the list of results.

Returns

A list of InsertionElectrode objects

get_unstable_entries(charge_to_discharge=True)[source]

Returns the unstable entries for the electrode.

Parameters

charge_to_discharge – Order from most charge to most discharged state? Defaults to True.

Returns

A list of unstable entries in the electrode, ordered by amount of the working ion.

property voltage_pairs

All InsertionVoltagePairs in electrode.

Type

Returns

property working_ion

The working ion as an Element object

property working_ion_entry

Working ion entry

Type

Returns

class InsertionVoltagePair(entry1, entry2, working_ion_entry)[source]

Bases: pymatgen.apps.battery.battery_abc.AbstractVoltagePair

Defines an Insertion Voltage Pair.

Parameters

  • entry1 – Entry corresponding to one of the entries in the voltage step.

  • entry2 – Entry corresponding to the other entry in the voltage step.

  • working_ion_entry – A single ComputedEntry or PDEntry representing the element that carries charge across the battery, e.g. Li.

property frac_charge

Amount of working ion at charge

Type

Returns

property frac_discharge

Amount of working ion at discharge

Type

Returns

property mAh

Energy in mAh.

Type

Returns

property mass_charge

Mass of charged electrode.

Type

Returns

property mass_discharge

Mass of discharged electrode.

Type

Returns

property vol_charge

Volume of charged electrode.

Type

Returns

property vol_discharge

Volume of discharged electrode.

Type

Returns

property voltage

Voltage of electrode

Type

Returns

property working_ion

working ion

Type

Returns

property working_ion_entry

Working ion entry

Type

Returns