S6Zr2

MatHub2d-1697-S6Zr2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.19
Free energy (eV) -51.606
Free energy / atom (eV) -6.451

Lattice Parameters (basic)

a, b, c (Å): 3.645 5.192 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.650 5.192 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

S6Zr2
Property Value
Band gap 1.19 eV
E-fermi -2.498 eV
Vacuum level 3.205 eV
VBM -2.736 eV
CBM -1.550 eV
Work function 5.704 eV
Direct gap No

Density of States (DOS)

S6Zr2



Electronic band structure with SOC (PBE+SOC)

S6Zr2
Property Value
Band gap 1.18 eV
E-fermi -2.465 eV
VBM -2.749 eV
CBM -1.569 eV
Free energy (eV) -51.749
Free energy / atom (eV) -6.469

Vacuum potential

S6Zr2
Property Value
Band gap 1.19 eV
E-fermi -2.498 eV
Vacuum level 3.205 eV
VBM -2.736 eV
CBM -1.550 eV
Work function 5.704 eV

Elastic constant

Cij (N/m) xx yy xy
xx 125.267 16.499 -0.000
yy 16.499 81.036 -0.000
xy -0.000 -0.000 24.670
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1814