S1Se1Zr1

MatHub2d-1016-S1Se1Zr1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.87
Free energy (eV) -20.030
Free energy / atom (eV) -6.677

Lattice Parameters (basic)

a, b, c (Å): 3.636 3.636 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.640 3.640 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S1Se1Zr1
Property Value
Band gap 0.87 eV
E-fermi -3.899 eV
Vacuum level 2.247 eV
VBM -4.287 eV
CBM -3.419 eV
Work function 6.147 eV
Direct gap No

Density of States (DOS)

S1Se1Zr1



Electronic band structure with SOC (PBE+SOC)

S1Se1Zr1
Property Value
Band gap 0.83 eV
E-fermi -4.006 eV
VBM -4.265 eV
CBM -3.434 eV
Free energy (eV) -20.124
Free energy / atom (eV) -6.708

Vacuum potential

S1Se1Zr1
Property Value
Band gap 0.87 eV
E-fermi -3.899 eV
Vacuum level 2.247 eV
VBM -4.287 eV
CBM -3.419 eV
Work function 6.147 eV

Elastic constant

Cij (N/m) xx yy xy
xx 77.228 28.552 0.000
yy 28.552 77.228 -0.000
xy 0.000 -0.000 24.338
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.002
2.187
2.187
6.869
6.869
7.332
9.708

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1464