Br2Mn1

MatHub2d-164-Br2Mn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -13.302
Free energy / atom (eV) -4.434

Lattice Parameters (basic)

a, b, c (Å): 3.748 3.748 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.798 3.798 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Mn1
Property Value
Band gap 0.00 eV
E-fermi -4.858 eV
Vacuum level 1.782 eV
VBM -5.161 eV
CBM -2.107 eV
Work function 6.639 eV
Direct gap No

Density of States (DOS)

Br2Mn1



Electronic band structure with SOC (PBE+SOC)

Br2Mn1
Property Value
Band gap 2.92 eV
E-fermi -4.776 eV
VBM -5.032 eV
CBM -2.110 eV
Free energy (eV) -13.370
Free energy / atom (eV) -4.457

Vacuum potential

Br2Mn1
Property Value
Band gap 0.00 eV
E-fermi -4.858 eV
Vacuum level 1.782 eV
VBM -5.161 eV
CBM -2.107 eV
Work function 6.639 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.813 12.795 -0.000
yy 12.795 24.813 -0.000
xy -0.000 -0.000 6.009
Phonon mode at Γ point (THz)
-4.261
-4.261
-2.604
-1.628
-1.628
0.028
0.028
0.049
3.730

Other Properties

Property Value
from where c2db-1018