H2Mg3O4

MatHub2d-654-H2Mg3O4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.62
Free energy (eV) -50.490
Free energy / atom (eV) -5.610

Lattice Parameters (basic)

a, b, c (Å): 3.051 3.051 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.067 3.067 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Mg3O4
Property Value
Band gap 2.62 eV
E-fermi -1.679 eV
Vacuum level 1.697 eV
VBM -1.896 eV
CBM 0.727 eV
Work function 3.376 eV
Direct gap Yes

Density of States (DOS)

H2Mg3O4



Electronic band structure with SOC (PBE+SOC)

H2Mg3O4
Property Value
Band gap 2.57 eV
E-fermi -1.605 eV
VBM -1.893 eV
CBM 0.674 eV
Free energy (eV) -50.490
Free energy / atom (eV) -5.610

Vacuum potential

H2Mg3O4
Property Value
Band gap 2.62 eV
E-fermi -1.679 eV
Vacuum level 1.697 eV
VBM -1.896 eV
CBM 0.727 eV
Work function 3.376 eV

Elastic constant

Cij (N/m) xx yy xy
xx 216.515 61.862 0.000
yy 61.862 216.515 -0.000
xy 0.000 -0.000 77.327
Phonon mode at Γ point (THz)
-0.015
-0.005
-0.005
3.068
3.068
5.642
5.642
5.713
9.054
9.054
9.483
9.483
10.583
10.583
10.598
10.598
11.001
11.159
11.159
11.193
11.193
15.212
17.355
18.792
18.853
115.330
115.331

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27956