C1H2O2Sc2

MatHub2d-289-C1H2O2Sc2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.26
Free energy (eV) -46.433
Free energy / atom (eV) -6.633

Lattice Parameters (basic)

a, b, c (Å): 3.300 3.300 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.358 3.358 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1H2O2Sc2
Property Value
Band gap 0.26 eV
E-fermi 0.095 eV
Vacuum level 1.349 eV
VBM -0.039 eV
CBM 0.219 eV
Work function 1.254 eV
Direct gap Yes

Density of States (DOS)

C1H2O2Sc2



Electronic band structure with SOC (PBE+SOC)

C1H2O2Sc2
Property Value
Band gap 0.27 eV
E-fermi 0.132 eV
VBM -0.012 eV
CBM 0.262 eV
Free energy (eV) -46.440
Free energy / atom (eV) -6.634

Vacuum potential

C1H2O2Sc2
Property Value
Band gap 0.26 eV
E-fermi 0.095 eV
Vacuum level 1.349 eV
VBM -0.039 eV
CBM 0.219 eV
Work function 1.254 eV

Elastic constant

Cij (N/m) xx yy xy
xx 158.397 37.284 -0.000
yy 37.284 158.397 -0.000
xy -0.000 -0.000 60.556
Phonon mode at Γ point (THz)
-0.018
-0.018
-0.007
4.590
4.590
6.091
6.091
6.841
6.841
7.796
10.219
10.219
10.969
10.969
11.604
11.604
12.630
13.788
19.063
112.654
112.685

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1381