Ga2Mn1S4

MatHub2d-614-Ga2Mn1S4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -34.890
Free energy / atom (eV) -4.984

Lattice Parameters (basic)

a, b, c (Å): 3.625 3.625 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.724 3.724 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2Mn1S4
Property Value
Band gap 0.00 eV
E-fermi -0.686 eV
Vacuum level 3.618 eV
VBM -0.995 eV
CBM -0.442 eV
Work function 4.304 eV
Direct gap Yes

Density of States (DOS)

Ga2Mn1S4



Electronic band structure with SOC (PBE+SOC)

Ga2Mn1S4
Property Value
Band gap 0.54 eV
E-fermi -0.691 eV
VBM -0.989 eV
CBM -0.447 eV
Free energy (eV) -34.919
Free energy / atom (eV) -4.988

Vacuum potential

Ga2Mn1S4
Property Value
Band gap 0.00 eV
E-fermi -0.686 eV
Vacuum level 3.618 eV
VBM -0.995 eV
CBM -0.442 eV
Work function 4.304 eV

Elastic constant

Cij (N/m) xx yy xy
xx 108.605 32.303 -0.000
yy 32.303 108.605 -0.000
xy -0.000 -0.000 38.151
Phonon mode at Γ point (THz)
-0.092
-0.092
-0.078
0.868
0.868
0.954
0.954
2.037
2.498
4.158
4.158
6.171
6.171
8.096
8.104
8.104
8.187
8.187
8.354
11.606
12.592

Other Properties

Property Value
from where sz.tsinghua-54