pymatgen.apps.battery.insertion_battery module¶

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_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.

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. 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.

voltage_pairs
¶ Returns all the VoltagePairs

working_ion
¶ The working ion as an Element object

working_ion_entry
¶ The working ion as an Entry object

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.

frac_charge
¶

frac_discharge
¶

mAh
¶

mass_charge
¶

mass_discharge
¶

vol_charge
¶

vol_discharge
¶

voltage
¶

working_ion_entry
¶