Database of ABS3 materials

Korina Kuhar, Andrea Crovetto, Mohnish Pandey, Kristian Sommer Thygesen, Brian Joseph Seger, Peter C K Vesborg, Ole Hansen, Ib Chorkendorff, Karsten Wedel Jacobsen

Sulfide Perovskites for Solar Energy Conversion Applications: Computational Screening and Synthesis of the Selected Compound LaYS3

Energy Environ. Sci., 2017,10, 2579-2593

The data

Key-value pairs

key description unit
ABS3_name Short chemical formula  
E_hull Energy of the convex hull (with respect to the most stable structure) eV
E_relative_per_atom Energy per atom (with respect to the most stable structure) eV
E_uncertainty_hull Uncertainty of the convex hull energy eV
E_uncertainty_per_atom Uncertainty of the total energy eV
GLLB_dir Direct band gap (GLLB-SC) eV
GLLB_ind Indirect band gap (GLLB-SC) eV
PBEsol_gap Band gap (PBEsol) eV
isreference Is reference  
lattice Crystal system  
m_e Effective electron mass \(m_e\)
m_h Effective hole mass \(m_e\)
prototype prototype name  

Example

Band gaps of TeHfS3 calculated in the different phases:

../_images/gaps.svg
# creates: gaps.svg
import matplotlib.pyplot as plt
from ase.db import connect

db = connect('abs3.db')
indirect = []
direct = []
names = []
for row in db.select('TeHfS3', sort='GLLB_ind'):
    indirect.append(row.GLLB_ind)
    direct.append(row.GLLB_dir)
    names.append(row.ABS3_name + '-' + row.prototype)

plt.plot(indirect, 'o', label='GLLBSC (indirect)')
plt.plot(direct, 'o', label='GLLBSC (direct)')
plt.xticks(range(len(names)), names, rotation=90)
plt.legend()
plt.ylabel('Gap [eV]')
plt.savefig('gaps.svg', bbox_inches='tight')
plt.show()