pymatgen.analysis.pourbaix.analyzer module¶

class PourbaixAnalyzer(pd)[source]¶

Bases: object

Class for performing analysis on Pourbaix Diagrams

Parameters:	pd – Pourbaix Diagram to analyze.

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”)]
Returns:	[simplices]}. The list of simplices are the sides of the N-1 dim polytope bounding the allowable chemical potential range of each entry.
Return type:	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
Returns:	(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
Returns:	amount}
Return type:	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
Returns:	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.
Returns:	chempot } for all elements in the phase diagram.
Return type:	{ element