Hf1S8Zr3

MatHub2d-1485-Hf1S8Zr3

Basic properties

Property Value
Space group (1, 'P1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.04
Free energy (eV) -85.018
Free energy / atom (eV) -7.085

Lattice Parameters (basic)

a, b, c (Å): 6.180 7.121 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.182 7.123 30.000
α, β, γ (°): 90.000 90.000 89.991

Electronic band structure (PBE)

Hf1S8Zr3
Property Value
Band gap 1.04 eV
E-fermi -4.244 eV
Vacuum level 2.015 eV
VBM -4.580 eV
CBM -3.537 eV
Work function 6.259 eV
Direct gap No

Density of States (DOS)

Hf1S8Zr3



Vacuum potential

Hf1S8Zr3
Property Value
Band gap 1.04 eV
E-fermi -4.244 eV
Vacuum level 2.015 eV
VBM -4.580 eV
CBM -3.537 eV
Work function 6.259 eV

Elastic constant

Cij (N/m) xx yy xy
xx 97.163 32.405 0.000
yy 32.405 86.452 0.000
xy 0.000 0.000 33.202
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-1581