S2Zr1

MatHub2d-1038-S2Zr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.96
Free energy (eV) -20.871
Free energy / atom (eV) -6.957

Lattice Parameters (basic)

a, b, c (Å): 3.571 3.571 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.570 3.570 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Zr1
Property Value
Band gap 0.96 eV
E-fermi -4.295 eV
Vacuum level 2.243 eV
VBM -4.536 eV
CBM -3.574 eV
Work function 6.539 eV
Direct gap No

Density of States (DOS)

S2Zr1



Electronic band structure with SOC (PBE+SOC)

S2Zr1
Property Value
Band gap 0.98 eV
E-fermi -4.298 eV
VBM -4.570 eV
CBM -3.595 eV
Free energy (eV) -20.940
Free energy / atom (eV) -6.980

Vacuum potential

S2Zr1
Property Value
Band gap 0.96 eV
E-fermi -4.295 eV
Vacuum level 2.243 eV
VBM -4.536 eV
CBM -3.574 eV
Work function 6.539 eV

Elastic constant

Cij (N/m) xx yy xy
xx 84.702 31.953 -0.000
yy 31.953 84.702 -0.000
xy -0.000 -0.000 26.375
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
2.418
2.418
7.492
7.492
10.175
10.562

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-670