C1H2O2Y2

MatHub2d-294-C1H2O2Y2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.47
Free energy (eV) -48.978
Free energy / atom (eV) -6.997

Lattice Parameters (basic)

a, b, c (Å): 3.583 3.583 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.586 3.586 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1H2O2Y2
Property Value
Band gap 0.47 eV
E-fermi -0.148 eV
Vacuum level 1.250 eV
VBM -0.381 eV
CBM 0.089 eV
Work function 1.398 eV
Direct gap Yes

Density of States (DOS)

C1H2O2Y2



Electronic band structure with SOC (PBE+SOC)

C1H2O2Y2
Property Value
Band gap 0.48 eV
E-fermi -0.122 eV
VBM -0.356 eV
CBM 0.121 eV
Free energy (eV) -49.072
Free energy / atom (eV) -7.010

Vacuum potential

C1H2O2Y2
Property Value
Band gap 0.47 eV
E-fermi -0.148 eV
Vacuum level 1.250 eV
VBM -0.381 eV
CBM 0.089 eV
Work function 1.398 eV

Elastic constant

Cij (N/m) xx yy xy
xx 145.521 35.784 0.000
yy 35.784 145.521 -0.000
xy 0.000 -0.000 54.869
Phonon mode at Γ point (THz)
-0.005
-0.004
-0.004
3.547
3.547
5.452
5.452
6.173
6.393
6.393
9.518
9.518
10.601
10.967
11.178
11.178
11.231
11.231
17.252
112.250
112.279

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1403