Br2Sr1

MatHub2d-191-Br2Sr1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 5.00
Free energy (eV) -11.307
Free energy / atom (eV) -3.769

Lattice Parameters (basic)

a, b, c (Å): 4.612 4.612 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.612 4.612 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Sr1
Property Value
Band gap 5.00 eV
E-fermi -5.909 eV
Vacuum level 1.251 eV
VBM -6.206 eV
CBM -1.204 eV
Work function 7.160 eV
Direct gap No

Density of States (DOS)

Br2Sr1



Electronic band structure with SOC (PBE+SOC)

Br2Sr1
Property Value
Band gap 4.93 eV
E-fermi -5.878 eV
VBM -6.148 eV
CBM -1.223 eV
Free energy (eV) -11.445
Free energy / atom (eV) -3.815

Vacuum potential

Br2Sr1
Property Value
Band gap 5.00 eV
E-fermi -5.909 eV
Vacuum level 1.251 eV
VBM -6.206 eV
CBM -1.204 eV
Work function 7.160 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.359 3.877 -0.000
yy 3.877 17.359 -0.000
xy -0.000 -0.000 6.741
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
2.685
2.685
3.050
3.628
3.628
4.806

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-938