Br2Mn1

MatHub2d-163-Br2Mn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.28
Free energy (eV) -10.905
Free energy / atom (eV) -3.635

Lattice Parameters (basic)

a, b, c (Å): 3.890 3.890 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.817 3.817 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Mn1
Property Value
Band gap 2.28 eV
E-fermi -4.252 eV
Vacuum level 1.556 eV
VBM -4.463 eV
CBM -2.181 eV
Work function 5.808 eV
Direct gap No

Density of States (DOS)

Br2Mn1



Electronic band structure with SOC (PBE+SOC)

Br2Mn1
Property Value
Band gap 3.16 eV
E-fermi -4.407 eV
VBM -4.711 eV
CBM -1.556 eV
Free energy (eV) -13.706
Free energy / atom (eV) -4.569

Vacuum potential

Br2Mn1
Property Value
Band gap 2.28 eV
E-fermi -4.252 eV
Vacuum level 1.556 eV
VBM -4.463 eV
CBM -2.181 eV
Work function 5.808 eV

Elastic constant

Cij (N/m) xx yy xy
xx 33.040 10.649 0.000
yy 10.649 33.040 0.000
xy 0.000 0.000 11.196
Phonon mode at Γ point (THz)
-0.041
-0.041
-0.025
2.375
2.375
3.680
4.236
4.460
4.460

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-897