perovskite-stability

Repository associated with https://doi.org/10.1126/sciadv.aav0693 used to predict the stability of perovskites given composition

This repository is mostly static to coincide with the cited paper. For updates since this paper, please see https://github.com/CJBartel/compmatscipy which contains a similar (and more up-to-date module).

Also, a GUI utility that implements this code is available at https://analytics-toolkit.nomad-coe.eu/home/ .

Data files from manuscript

TableS1.csv

576 experimentally characterized ABX3 solids with classifications

TableS2.csv

comparison of tau predictions to calculated decomposition enthalpies

TableS3.csv

classification of Cs2BB'Cl6 and MA2BB'Br6 compounds

Data files needed for classification

electronegativities.csv

file of elemental electronegativities

Shannon_Effective_Ionic_Radii.csv

file for extracting Shannon radii 

  inorganic cations from v.web.umkc.edu/vanhornj/Radii.xls - adapted from https://doi.org/10.1107/S0567739476001551
  Sn2+ from 10.1039/C5SC04845A 
  organic ions from 10.1039/C4SC02211D

TableS1.csv

needed for yielding tau probabilities (see above)

Scripts imported for classification

make_radii_dict.py

converts Shannon_Effective_Ionic_Radii.csv into dictionary to be imported

PredictPerovskites.py

contains classes for classifying single and double perovskites

    PredictABX3(object) (input CC'X3; output A, B, X, nA, nB, nX, rA, rB, rX, t, tau, t_prediction, tau_prediction, tau_probability)

    PredictAABBXX6(object) (input A1, A2, B1, B2, X1, X2; output nA, nB, nX, rA, rB, rX, t, tau, t_prediction, tau_prediction, tau_probability)

Tutorial scripts

classify_CCX3_demo.ipynb

standalone demo of CC'X3 -> classification by tau

classify_list_of_formulas.ipynb

add classification to pandas DataFrame using classes in PredictPerovskites.py

Script for re-creating manuscript data

regenerate_supporting_tables.ipynb

Data file generated in tutorial

classified_formulas.csv

file containing output from "classify_list_of_formulas.ipynb"