pymatgen.apps.battery.insertion_battery module

class InsertionElectrode(entries, working_ion_entry)

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()

as_dict_summary(print_subelectrodes=True)

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)

fully_charged_entry

The most charged entry along the topotactic path.

fully_discharged_entry

The most discharged entry along the topotactic path.

get_all_entries(charge_to_discharge=True)

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)

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)

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)

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)

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)

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)

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)

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.

voltage_pairs

working_ion

The working ion as an Element object

working_ion_entry

class InsertionVoltagePair(entry1, entry2, working_ion_entry)

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.

frac_charge

frac_discharge

mAh

mass_charge

mass_discharge

vol_charge

vol_discharge

voltage

working_ion_entry