Br2Mg1

MatHub2d-161-Br2Mg1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.77
Free energy (eV) -9.311
Free energy / atom (eV) -3.104

Lattice Parameters (basic)

a, b, c (Å): 3.839 3.839 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.873 3.873 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Mg1
Property Value
Band gap 4.77 eV
E-fermi -5.601 eV
Vacuum level 1.494 eV
VBM -5.875 eV
CBM -1.106 eV
Work function 7.095 eV
Direct gap Yes

Density of States (DOS)

Br2Mg1



Electronic band structure with SOC (PBE+SOC)

Br2Mg1
Property Value
Band gap 4.59 eV
E-fermi -5.452 eV
VBM -5.717 eV
CBM -1.124 eV
Free energy (eV) -9.363
Free energy / atom (eV) -3.121

Vacuum potential

Br2Mg1
Property Value
Band gap 4.77 eV
E-fermi -5.601 eV
Vacuum level 1.494 eV
VBM -5.875 eV
CBM -1.106 eV
Work function 7.095 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.237 9.187 -0.000
yy 9.187 34.237 -0.000
xy -0.000 -0.000 12.525
Phonon mode at Γ point (THz)
-0.001
-0.001
0.001
2.583
2.583
4.183
5.746
5.746
9.675

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6040