O2Sc2

MatHub2d-915-O2Sc2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.77
Free energy (eV) -30.674
Free energy / atom (eV) -7.669

Lattice Parameters (basic)

a, b, c (Å): 3.326 3.326 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.382 3.382 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Sc2
Property Value
Band gap 0.77 eV
E-fermi -1.841 eV
Vacuum level 1.692 eV
VBM -2.128 eV
CBM -1.360 eV
Work function 3.533 eV
Direct gap No

Density of States (DOS)

O2Sc2



Electronic band structure with SOC (PBE+SOC)

O2Sc2
Property Value
Band gap 0.77 eV
E-fermi -1.773 eV
VBM -2.127 eV
CBM -1.361 eV
Free energy (eV) -30.681
Free energy / atom (eV) -7.670

Vacuum potential

O2Sc2
Property Value
Band gap 0.77 eV
E-fermi -1.841 eV
Vacuum level 1.692 eV
VBM -2.128 eV
CBM -1.360 eV
Work function 3.533 eV

Elastic constant

Cij (N/m) xx yy xy
xx 127.165 47.446 0.000
yy 47.446 127.165 0.000
xy 0.000 0.000 39.859
Phonon mode at Γ point (THz)
-0.528
-0.528
-0.010
-0.010
-0.003
4.216
12.688
12.706
12.741
12.741
12.835
12.835

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 128.56 126.13 9.45 10.62 -14.69 -11.42
electron 3.36 6.47 106.80 28.35

Other Properties

Property Value
from where c2db-1690