pymatgen.analysis.pourbaix.analyzer module¶

class PourbaixAnalyzer(pd)[source]

Bases: object

Class for performing analysis on Pourbaix Diagrams

Parameters: pd – Pourbaix Diagram to analyze.
g(entry, pH, V)[source]

Get free energy for a given pH, and V.

get_all_decomp_and_e_above_hull(single_entry)[source]

Computes the decomposition entries, species and hull energies for all the multi-entries which have the “material” as the only solid.

Parameters: single_entry – single entry for which to find all of the decompositions (decomp_entries, hull_energies, decomp_species, entries) for all multi_entries containing the single_entry as the only solid
get_chempot_range_map(limits=[[-2, 16], [-4, 4]])[source]

Returns a chemical potential range map for each stable entry.

Parameters: elements – Sequence of elements to be considered as independent variables. E.g., if you want to show the stability ranges of all Li-Co-O phases wrt to uLi and uO, you will supply [Element(“Li”), Element(“O”)] [simplices]}. The list of simplices are the sides of the N-1 dim polytope bounding the allowable chemical potential range of each entry. Returns a dict of the form {entry
get_decomp_and_e_above_hull(entry)[source]

Provides the decomposition and energy above convex hull for an entry

Parameters: entry – A PourbaixEntry (decomp, energy above convex hull) Stable entries should have energy above hull of 0.
get_decomposition(entry)[source]

Provides the decomposition at a particular composition

Parameters: comp – A composition amount} Decomposition as a dict of {PourbaixEntry
get_e_above_hull(entry)[source]

Provides the energy above convex hull for an entry

Parameters: entry – A PourbaixEntry object Energy above convex hull of entry. Stable entries should have energy above hull of 0.
get_facet_chempots(facet)[source]

Calculates the chemical potentials for each element within a facet.

Parameters: facet – Facet of the phase diagram. chempot } for all elements in the phase diagram. { element
get_gibbs_free_energy(pH, V)[source]

Provides the gibbs free energy of the Pourbaix stable entry at a given pH and V

Parameters: pH – pH V: potential vs SHE gibbs free energy (eV/atom)
numerical_tol = 1e-08