Hf3Se8Zr1

MatHub2d-1500-Hf3Se8Zr1

Basic properties

Property Value
Space group (6, 'Pm')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.90
Free energy (eV) -80.512
Free energy / atom (eV) -6.709

Lattice Parameters (basic)

a, b, c (Å): 6.379 7.365 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.377 7.362 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf3Se8Zr1
Property Value
Band gap 0.90 eV
E-fermi -4.054 eV
Vacuum level 1.934 eV
VBM -4.378 eV
CBM -3.476 eV
Work function 5.987 eV
Direct gap No

Density of States (DOS)

Hf3Se8Zr1



Vacuum potential

Hf3Se8Zr1
Property Value
Band gap 0.90 eV
E-fermi -4.054 eV
Vacuum level 1.934 eV
VBM -4.378 eV
CBM -3.476 eV
Work function 5.987 eV

Elastic constant

Cij (N/m) xx yy xy
xx 59.594 19.919 -0.000
yy 19.919 36.253 -0.000
xy -0.000 -0.000 15.682
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-1585