H2Mg2O3

MatHub2d-653-H2Mg2O3

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.50
Free energy (eV) -38.608
Free energy / atom (eV) -5.515

Lattice Parameters (basic)

a, b, c (Å): 3.078 3.078 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.093 3.093 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Mg2O3
Property Value
Band gap 2.50 eV
E-fermi -2.095 eV
Vacuum level 0.997 eV
VBM -2.366 eV
CBM 0.134 eV
Work function 3.092 eV
Direct gap Yes

Density of States (DOS)

H2Mg2O3



Electronic band structure with SOC (PBE+SOC)

H2Mg2O3
Property Value
Band gap 2.63 eV
E-fermi -2.236 eV
VBM -2.532 eV
CBM 0.100 eV
Free energy (eV) -38.606
Free energy / atom (eV) -5.515

Vacuum potential

H2Mg2O3
Property Value
Band gap 2.50 eV
E-fermi -2.095 eV
Vacuum level 0.997 eV
VBM -2.366 eV
CBM 0.134 eV
Work function 3.092 eV

Elastic constant

Cij (N/m) xx yy xy
xx 142.412 44.268 -0.000
yy 44.268 142.412 0.000
xy -0.000 0.000 49.072
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.010
4.017
4.017
7.980
8.441
8.441
10.774
10.774
10.783
10.783
10.968
10.968
11.163
11.163
14.623
17.643
18.607
115.097
115.103

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27957