Al2Mg1Se4

MatHub2d-37-Al2Mg1Se4

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.21
Free energy (eV) -29.730
Free energy / atom (eV) -4.247

Lattice Parameters (basic)

a, b, c (Å): 3.900 3.900 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.919 3.919 30.000
α, β, γ (°): 90.000 90.000 120.000
Al2Mg1Se4
Property Value
Band gap 1.21 eV
E-fermi -1.286 eV
Vacuum level 3.402 eV
VBM -1.537 eV
CBM -0.322 eV
Work function 4.689 eV
Direct gap Yes
Al2Mg1Se4



Al2Mg1Se4
Property Value
Band gap 1.08 eV
E-fermi -1.113 eV
VBM -1.402 eV
CBM -0.323 eV
Free energy (eV) -29.802
Free energy / atom (eV) -4.257
Al2Mg1Se4
Property Value
Band gap 1.21 eV
E-fermi -1.286 eV
Vacuum level 3.402 eV
VBM -1.537 eV
CBM -0.322 eV
Work function 4.689 eV
Cij (N/m) xx yy xy
xx 105.948 37.802 -0.000
yy 37.802 105.948 0.000
xy -0.000 0.000 34.073
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
1.017
1.017
1.429
1.429
2.446
3.040
3.040
4.964
5.910
7.299
7.299
7.976
7.976
7.998
7.998
9.140
13.643
13.727
Seebeck
p-type
n-type



Sigma
p-type
n-type
Property Value
from where JVASP-7051