Hf3Se8Ti1

MatHub2d-1499-Hf3Se8Ti1

Basic properties

Property Value
Space group (6, 'Pm')
Crystal system rectangular
Magnetic
Band gap (PBE) (eV) 0.87
Free energy (eV) -76.149
Free energy / atom (eV) -6.346

Lattice Parameters (basic)

a, b, c (Å): 6.293 7.275 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.312 7.292 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf3Se8Ti1
Property Value
Band gap 0.87 eV
E-fermi -3.929 eV
Vacuum level 2.132 eV
VBM -4.350 eV
CBM -3.484 eV
Work function 6.061 eV
Direct gap No

Density of States (DOS)

Hf3Se8Ti1



Vacuum potential

Hf3Se8Ti1
Property Value
Band gap 0.87 eV
E-fermi -3.929 eV
Vacuum level 2.132 eV
VBM -4.350 eV
CBM -3.484 eV
Work function 6.061 eV

Elastic constant

Cij (N/m) xx yy xy
xx 44.315 13.496 0.000
yy 13.496 42.750 0.000
xy 0.000 0.000 24.064
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-1573