S8Ti3Zr1

MatHub2d-1699-S8Ti3Zr1

Basic properties

Property Value
Space group (1, 'P1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.00
Free energy (eV) -70.288
Free energy / atom (eV) -5.857

Lattice Parameters (basic)

a, b, c (Å): 5.902 6.815 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.967 6.897 30.000
α, β, γ (°): 90.000 90.000 90.017

Electronic band structure (PBE)

S8Ti3Zr1
Property Value
Band gap 1.00 eV
E-fermi -4.214 eV
Vacuum level 2.231 eV
VBM -4.522 eV
CBM -3.524 eV
Work function 6.445 eV
Direct gap No

Density of States (DOS)

S8Ti3Zr1



Vacuum potential

S8Ti3Zr1
Property Value
Band gap 1.00 eV
E-fermi -4.214 eV
Vacuum level 2.231 eV
VBM -4.522 eV
CBM -3.524 eV
Work function 6.445 eV

Elastic constant

Cij (N/m) xx yy xy
xx 77.004 10.225 0.000
yy 10.225 57.319 0.000
xy 0.000 0.000 11.976
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-1569