pymatgen.analysis.thermochemistry module

A module to perform experimental thermochemical data analysis.

class ThermoData(data_type, cpdname, phaseinfo, formula, value, ref='', method='', temp_range=(298, 298), uncertainty=None)[source]

Bases: object

A object container for an experimental Thermochemical Data.

Parameters
  • data_type – The thermochemical data type. Should be one of the following: fH - Formation enthalpy, S - Entropy, A, B, C, D, E, F, G, H - variables for use in the various quations for generating formation enthaplies or Cp at various temperatures.

  • cpdname (str) – A name for the compound. For example, hematite for Fe2O3.

  • phaseinfo (str) – Denoting the phase. For example, “solid”, “liquid”, “gas” or “tetragonal”.

  • formula (str) – A proper string formula, e.g., Fe2O3

  • value (float) – The value of the data.

  • ref (str) – A reference, if any, for the data.

  • method (str) – The method by which the data was determined, if available.

  • temp_range ([float, float]) – Temperature range of validity for the data in Kelvin. Defaults to 298 K only.

  • uncertainty (float) – An uncertainty for the data, if available.

as_dict()[source]
classmethod from_dict(d)[source]