H2Mg4O5

MatHub2d-655-H2Mg4O5

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.59
Free energy (eV) -62.387
Free energy / atom (eV) -5.672

Lattice Parameters (basic)

a, b, c (Å): 3.037 3.037 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.050 3.050 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Mg4O5
Property Value
Band gap 2.59 eV
E-fermi -1.073 eV
Vacuum level 1.965 eV
VBM -1.308 eV
CBM 1.284 eV
Work function 3.038 eV
Direct gap Yes

Density of States (DOS)

H2Mg4O5



Electronic band structure with SOC (PBE+SOC)

H2Mg4O5
Property Value
Band gap 2.59 eV
E-fermi -1.003 eV
VBM -1.288 eV
CBM 1.307 eV
Free energy (eV) -62.388
Free energy / atom (eV) -5.672

Vacuum potential

H2Mg4O5
Property Value
Band gap 2.59 eV
E-fermi -1.073 eV
Vacuum level 1.965 eV
VBM -1.308 eV
CBM 1.284 eV
Work function 3.038 eV

Elastic constant

Cij (N/m) xx yy xy
xx 292.345 79.481 0.000
yy 79.481 292.345 -0.000
xy 0.000 -0.000 106.432
Phonon mode at Γ point (THz)
-0.009
-0.009
-0.008
2.451
2.451
4.428
4.578
4.578
6.438
6.438
8.683
9.155
9.155
9.355
9.355
10.187
10.187
10.381
10.381
10.435
10.435
11.342
11.342
11.345
11.345
12.428
15.485
17.208
18.350
18.913
19.322
115.446
115.446

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27955