The mixed halide double perovskite was modelled using Vesta software

The unit cell paramters are given as follows:

unit cell space group :Tetragonal

symmetry group : P4/ m m m

Lattice parameters: a=b=c =10.7 Angstrom

The structures were geometrically optimized using Quantum espresso software

and Burai as the graphical user interface

Kinetic energy cutoff = 30 rydberg

charge density cutoff= 300 rydberg

convergence threshold= 1 E-06

Exchange correlation functons used were PBE

with SLA PW approximation

smearing = "gaussian"

The pseudo potentials used were

ATOMIC_SPECIES
Cs 132.90545 Cs.pbe-mt_bw.UPF
Sb 121.76000 Sb.pbe-n-rrkjus_psl.1.0.0.UPF
Ag 107.86820 Ag.pbe-d-rrkjus.UPF
Br 79.90400 Br.pbe-van_mit.UPF
Cl 35.45270 Cl.pbe-n-van.UPF

standard pseudo potentials in the quantum espresso directory

A 4x4x4 k point mesh was used to perform the calculations and geometrical
optimizations.

The fermi energy of Cs2AgBiBr5Cl is 4.6 e.v whereas the fermi energy of
Cs2AgSbBr5Cl is 4.411 e.v

Cs2Ag Bi Br5 Cl6 LUMO is 4.0985 and HOMO is 6.171 band gap is 2.08 e.v

Cs2 Ag Bi Br5 Cl6 LUMO is 3.7746 and HOMO is 5.3416 band gap is 1.57 e.v