Cl6Fe1Zr1

MatHub2d-474-Cl6Fe1Zr1

Basic properties

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.98
Free energy (eV) -37.735
Free energy / atom (eV) -4.717

Lattice Parameters (basic)

a, b, c (Å): 6.240 6.240 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.413 6.413 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Fe1Zr1
Property Value
Band gap 2.98 eV
E-fermi -5.589 eV
Vacuum level 1.692 eV
VBM -5.973 eV
CBM -2.994 eV
Work function 7.281 eV
Direct gap No

Density of States (DOS)

Cl6Fe1Zr1



Vacuum potential

Cl6Fe1Zr1
Property Value
Band gap 2.98 eV
E-fermi -5.589 eV
Vacuum level 1.692 eV
VBM -5.973 eV
CBM -2.994 eV
Work function 7.281 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.232 2.074 0.000
yy 2.074 18.232 0.000
xy 0.000 0.000 8.079
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.002
1.964
2.316
2.316
2.448
2.448
3.469
3.469
3.563
3.809
3.809
3.910
4.577
4.714
4.714
5.168
7.681
7.681
8.738
8.738
9.134
9.565

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13600