# pymatgen.apps.battery.insertion_battery module¶

class InsertionElectrode(entries, working_ion_entry)[source]

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]
as_dict_summary(print_subelectrodes=True)[source]

Generate a summary dict.

Parameters: print_subelectrodes – Also print data on all the possible subelectrodes. A summary of this electrode”s properties in dict format.
classmethod from_dict(d)[source]
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)[source]

Return all entries input for the electrode.

Parameters: charge_to_discharge – order from most charge to most discharged state? Defaults to True. 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. 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. 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. 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 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. 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. 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. 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)[source]

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