Cl2Mg1

MatHub2d-419-Cl2Mg1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.80
Free energy (eV) -10.205
Free energy / atom (eV) -3.402

Lattice Parameters (basic)

a, b, c (Å): 3.557 3.557 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.557 3.557 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Mg1
Property Value
Band gap 4.80 eV
E-fermi -6.143 eV
Vacuum level 1.673 eV
VBM -6.357 eV
CBM -1.558 eV
Work function 7.816 eV
Direct gap Yes

Density of States (DOS)

Cl2Mg1



Electronic band structure with SOC (PBE+SOC)

Cl2Mg1
Property Value
Band gap 4.75 eV
E-fermi -6.087 eV
VBM -6.325 eV
CBM -1.575 eV
Free energy (eV) -10.207
Free energy / atom (eV) -3.402

Vacuum potential

Cl2Mg1
Property Value
Band gap 4.80 eV
E-fermi -6.143 eV
Vacuum level 1.673 eV
VBM -6.357 eV
CBM -1.558 eV
Work function 7.816 eV

Elastic constant

Cij (N/m) xx yy xy
xx 51.007 15.094 0.000
yy 15.094 51.007 0.000
xy 0.000 0.000 17.957
Phonon mode at Γ point (THz)
-0.738
-0.738
-0.004
-0.004
-0.001
5.915
5.915
8.234
11.626

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1016