Se4Ti1Zr1

MatHub2d-1703-Se4Ti1Zr1

Basic properties

Property Value
Space group (10, 'P2/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.27
Free energy (eV) -34.781
Free energy / atom (eV) -5.797

Lattice Parameters (basic)

a, b, c (Å): 6.370 3.674 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.432 3.718 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Se4Ti1Zr1
Property Value
Band gap 0.27 eV
E-fermi -3.272 eV
Vacuum level 1.959 eV
VBM -3.403 eV
CBM -3.138 eV
Work function 5.231 eV
Direct gap No

Density of States (DOS)

Se4Ti1Zr1



Electronic band structure with SOC (PBE+SOC)

Se4Ti1Zr1
Property Value
Band gap 0.12 eV
E-fermi -3.192 eV
VBM -3.250 eV
CBM -3.125 eV
Free energy (eV) -34.939
Free energy / atom (eV) -5.823

Vacuum potential

Se4Ti1Zr1
Property Value
Band gap 0.27 eV
E-fermi -3.272 eV
Vacuum level 1.959 eV
VBM -3.403 eV
CBM -3.138 eV
Work function 5.231 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.695 12.094 -0.000
yy 12.094 58.463 0.000
xy -0.000 0.000 22.845
Phonon mode at Γ point (THz)
-2.558
-0.006
-0.005
-0.001
1.841
2.401
2.704
3.580
3.582
3.826
3.939
4.256
4.742
5.030
5.131
5.663
7.738
7.925

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27780