Table 1 Intended values of tolerance factor (τ) (unitless), octahedral factor (µ) (unitless), optimsed lattice parameter (a0 in Å), bulk modulus (B in GPa), pressure derivative of bulk modulus (B0') (unitless), unit cell volume (V0 in a.u3), and ground state energy (E0 in eV) for Cs2MGaBr6 halide perovskites.

From: Exploring the lead-free halide Cs2MGaBr6 (M = Li, Na) double perovskites for sustainable energy applications

Configuration

τ

µ

a0

Other works

B

B0'

V0

E0

Theory

Exp

Cs2LiGaBr6

1.00

0.36

10.75

10.7826,

10.9616

11.42

30

23.23

4.34

2094.04

− 902,294.33

Cs2NaGaBr6

0.98

0.42

10.95

10.9626,

11.1316

11.42

30

22.09

4.36

2218.93

− 906,507.43