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 ¶

Download database: abs3.db
Browse data

Key-value pairs ¶

key	description	unit
`E_hull`	E-hull	eV
`m_e`	Effective electron mass	\(m_e\)
`m_h`	Effective hole mass	\(m_e\)
`E_relative_per_atom`	Energy per atom	eV
`E_uncertainty_hull`	E-hull Uncertainty	eV
`E_uncertainty_per_atom`	Energy uncertainty	eV
`GLLB_dir`	Direct band gap (GLLB-SC)	eV
`GLLB_ind`	Indirect band gap (GLLB-SC)	eV
`PBEsol_gap`	Band gap (PBEsol)	eV
`lattice`	Crystal system
`prototype`	prototype name
`ABS3_name`	Short chemical formula
`isreference`	Is reference

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')