C1Cr2H2O2

MatHub2d-271-C1Cr2H2O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.15
Free energy (eV) -45.011
Free energy / atom (eV) -6.430

Lattice Parameters (basic)

a, b, c (Å): 3.071 3.071 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.123 3.123 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1Cr2H2O2
Property Value
Band gap 0.15 eV
E-fermi 0.390 eV
Vacuum level 1.738 eV
VBM 0.317 eV
CBM 0.466 eV
Work function 1.348 eV
Direct gap No

Density of States (DOS)

C1Cr2H2O2



Electronic band structure with SOC (PBE+SOC)

C1Cr2H2O2
Property Value
Band gap 0.15 eV
E-fermi 0.426 eV
VBM 0.350 eV
CBM 0.502 eV
Free energy (eV) -45.033
Free energy / atom (eV) -6.433

Vacuum potential

C1Cr2H2O2
Property Value
Band gap 0.15 eV
E-fermi 0.390 eV
Vacuum level 1.738 eV
VBM 0.317 eV
CBM 0.466 eV
Work function 1.348 eV

Elastic constant

Cij (N/m) xx yy xy
xx -1629.288 -1679.346 -0.000
yy -1679.346 -1629.288 -0.000
xy -0.000 -0.000 25.029
Phonon mode at Γ point (THz)
-2.848
-2.848
-0.062
-0.062
-0.016
0.772
5.249
5.249
6.810
6.977
6.977
12.266
12.266
12.440
13.821
13.867
13.867
14.229
14.229
109.844
109.863

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1356