Hf1S2

MatHub2d-669-Hf1S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.10
Free energy (eV) -22.271
Free energy / atom (eV) -7.424

Lattice Parameters (basic)

a, b, c (Å): 3.543 3.543 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.534 3.534 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1S2
Property Value
Band gap 1.10 eV
E-fermi -4.681 eV
Vacuum level 1.969 eV
VBM -4.901 eV
CBM -3.803 eV
Work function 6.650 eV
Direct gap No

Density of States (DOS)

Hf1S2



Electronic band structure with SOC (PBE+SOC)

Hf1S2
Property Value
Band gap 1.08 eV
E-fermi -4.579 eV
VBM -4.877 eV
CBM -3.798 eV
Free energy (eV) -22.932
Free energy / atom (eV) -7.644

Vacuum potential

Hf1S2
Property Value
Band gap 1.10 eV
E-fermi -4.681 eV
Vacuum level 1.969 eV
VBM -4.901 eV
CBM -3.803 eV
Work function 6.650 eV

Elastic constant

Cij (N/m) xx yy xy
xx 92.970 33.754 0.000
yy 33.754 92.970 -0.000
xy 0.000 -0.000 29.608
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
2.946
2.946
6.892
6.892
9.672
10.967

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-496