pymatgen.apps.battery.insertion_battery module

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

class InsertionElectrode(voltage_pairs: Tuple[pymatgen.apps.battery.battery_abc.AbstractVoltagePair], working_ion_entry: pymatgen.entries.computed_entries.ComputedEntry, framework_formula: str, stable_entries: Iterable[pymatgen.entries.computed_entries.ComputedEntry], unstable_entries: Iterable[pymatgen.entries.computed_entries.ComputedEntry])[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.

as_dict_legacy()[source]

Returns: MSONAble dict

as_dict_summary(**kwargs)[source]
classmethod from_dict_legacy(d)[source]
Parameters

d (dict) – Dict representation

Returns

InsertionElectrode

classmethod from_entries(entries, working_ion_entry, strip_structures=False)[source]

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.

  • strip_structures – Since the electrode document only uses volume we can make the electrode object significantly leaner by dropping the structure data. If this parameter is set to True, the ComputedStructureEntry will be replaced with ComputedEntry and the volume will be stored in ComputedEntry.data[‘volume’]

property fully_charged_entry[source]

The most charged entry along the topotactic path.

property fully_discharged_entry[source]

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_summary_dict(print_subelectrodes=True) → Dict[source]

Generate a summary dict. Populates the summary dict with the basic information from the parent method then populates more information. Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes. The current methode will be called from within super().get_summary_dict.

Parameters

print_subelectrodes – Also print data on all the possible subelectrodes.

Returns

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

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.

stable_entries: Iterable[ComputedEntry][source]
unstable_entries: Iterable[ComputedEntry][source]
class InsertionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: pymatgen.entries.computed_entries.ComputedEntry, framework_formula: str, entry_charge: pymatgen.entries.computed_entries.ComputedEntry, entry_discharge: pymatgen.entries.computed_entries.ComputedEntry)[source]

Bases: pymatgen.apps.battery.battery_abc.AbstractVoltagePair

Defines an Insertion Voltage Pair.

entry_charge: ComputedEntry[source]
entry_discharge: ComputedEntry[source]
classmethod from_entries(entry1, entry2, working_ion_entry)[source]
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.