Hg1O2

MatHub2d-686-Hg1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -8.755
Free energy / atom (eV) -2.918

Lattice Parameters (basic)

a, b, c (Å): 3.459 3.459 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.468 3.468 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hg1O2
Property Value
Band gap 0.00 eV
E-fermi -6.138 eV
Vacuum level 1.327 eV
VBM -6.256 eV
CBM -6.032 eV
Work function 7.465 eV
Direct gap No

Density of States (DOS)

Hg1O2



Electronic band structure with SOC (PBE+SOC)

Hg1O2
Property Value
Band gap 0.13 eV
E-fermi -6.108 eV
VBM -6.178 eV
CBM -6.045 eV
Free energy (eV) -9.044
Free energy / atom (eV) -3.015

Vacuum potential

Hg1O2
Property Value
Band gap 0.00 eV
E-fermi -6.138 eV
Vacuum level 1.327 eV
VBM -6.256 eV
CBM -6.032 eV
Work function 7.465 eV

Elastic constant

Cij (N/m) xx yy xy
xx 44.314 39.698 0.000
yy 39.698 44.314 0.000
xy 0.000 0.000 2.308
Phonon mode at Γ point (THz)
-5.867
-5.867
-0.007
-0.002
-0.002
8.693
8.842
10.453
10.453

Other Properties

Property Value
from where c2db-1859