H2Mg5O6

MatHub2d-656-H2Mg5O6

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.57
Free energy (eV) -74.290
Free energy / atom (eV) -5.715

Lattice Parameters (basic)

a, b, c (Å): 3.028 3.028 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.041 3.041 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Mg5O6
Property Value
Band gap 2.57 eV
E-fermi -0.450 eV
Vacuum level -0.057 eV
VBM -0.742 eV
CBM 1.824 eV
Work function 0.393 eV
Direct gap Yes

Density of States (DOS)

H2Mg5O6



Electronic band structure with SOC (PBE+SOC)

H2Mg5O6
Property Value
Band gap 2.59 eV
E-fermi -0.480 eV
VBM -0.715 eV
CBM 1.871 eV
Free energy (eV) -74.290
Free energy / atom (eV) -5.715

Vacuum potential

H2Mg5O6
Property Value
Band gap 2.57 eV
E-fermi -0.450 eV
Vacuum level -0.057 eV
VBM -0.742 eV
CBM 1.824 eV
Work function 0.393 eV

Elastic constant

Cij (N/m) xx yy xy
xx 368.079 96.827 0.000
yy 96.827 368.079 -0.000
xy 0.000 -0.000 135.626
Phonon mode at Γ point (THz)
-0.017
-0.010
-0.010
2.035
2.035
3.621
3.859
3.859
5.485
5.485
6.861
6.861
7.138
9.089
9.089
9.157
9.157
10.065
10.065
10.222
10.222
10.390
10.390
10.427
10.522
10.522
11.450
11.450
11.450
11.450
13.245
15.678
17.015
18.265
18.418
19.186
19.612
115.616
115.618

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27954