H2Mg1O2

MatHub2d-652-H2Mg1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.30
Free energy (eV) -26.794
Free energy / atom (eV) -5.359

Lattice Parameters (basic)

a, b, c (Å): 3.154 3.154 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.173 3.173 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Mg1O2
Property Value
Band gap 3.30 eV
E-fermi -3.493 eV
Vacuum level 0.661 eV
VBM -3.800 eV
CBM -0.500 eV
Work function 4.154 eV
Direct gap Yes

Density of States (DOS)

H2Mg1O2



Electronic band structure with SOC (PBE+SOC)

H2Mg1O2
Property Value
Band gap 3.26 eV
E-fermi -3.549 eV
VBM -3.791 eV
CBM -0.530 eV
Free energy (eV) -26.794
Free energy / atom (eV) -5.359

Vacuum potential

H2Mg1O2
Property Value
Band gap 3.30 eV
E-fermi -3.493 eV
Vacuum level 0.661 eV
VBM -3.800 eV
CBM -0.500 eV
Work function 4.154 eV

Elastic constant

Cij (N/m) xx yy xy
xx 73.209 20.454 0.000
yy 20.454 73.209 0.000
xy 0.000 0.000 26.378
Phonon mode at Γ point (THz)
-0.017
-0.017
-0.008
7.921
7.921
10.661
10.661
12.489
12.489
13.145
13.359
13.359
17.494
114.776
114.943

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27958