Br6Mn2

MatHub2d-228-Br6Mn2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -29.746
Free energy / atom (eV) -3.718

Lattice Parameters (basic)

a, b, c (Å): 6.582 6.582 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.644 6.644 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Mn2
Property Value
Band gap 0.00 eV
E-fermi -5.346 eV
Vacuum level 1.882 eV
VBM -5.347 eV
CBM -5.346 eV
Work function 7.229 eV
Direct gap No

Density of States (DOS)

Br6Mn2



Vacuum potential

Br6Mn2
Property Value
Band gap 0.00 eV
E-fermi -5.346 eV
Vacuum level 1.882 eV
VBM -5.347 eV
CBM -5.346 eV
Work function 7.229 eV

Elastic constant

Cij (N/m) xx yy xy
xx 22.445 3.346 -0.000
yy 3.346 22.445 -0.000
xy -0.000 -0.000 9.549
Phonon mode at Γ point (THz)
-0.031
-0.010
-0.010
1.890
1.890
2.193
2.348
2.348
2.380
2.380
2.541
3.004
3.138
3.138
3.297
3.297
3.588
3.752
3.787
4.108
4.108
4.371
4.371
5.585

Other Properties

Property Value
from where c2db-1149