Se1Yb1

MatHub2d-1056-Se1Yb1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.75
Free energy (eV) -7.707
Free energy / atom (eV) -3.854

Lattice Parameters (basic)

a, b, c (Å): 4.753 4.753 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.776 4.776 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se1Yb1
Property Value
Band gap 2.75 eV
E-fermi -4.376 eV
Vacuum level 0.549 eV
VBM -4.635 eV
CBM -1.880 eV
Work function 4.925 eV
Direct gap No

Density of States (DOS)

Se1Yb1



Electronic band structure with SOC (PBE+SOC)

Se1Yb1
Property Value
Band gap 2.68 eV
E-fermi -4.279 eV
VBM -4.564 eV
CBM -1.889 eV
Free energy (eV) -8.029
Free energy / atom (eV) -4.014

Vacuum potential

Se1Yb1
Property Value
Band gap 2.75 eV
E-fermi -4.376 eV
Vacuum level 0.549 eV
VBM -4.635 eV
CBM -1.880 eV
Work function 4.925 eV

Elastic constant

Cij (N/m) xx yy xy
xx 28.610 23.837 -0.000
yy 23.837 28.610 0.000
xy -0.000 0.000 2.387
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
1.674
5.440
5.440

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6844