Cl4Zr2

MatHub2d-1434-Cl4Zr2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.59
Free energy (eV) -34.229
Free energy / atom (eV) -5.705

Lattice Parameters (basic)

a, b, c (Å): 6.228 3.334 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.241 3.339 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Zr2
Property Value
Band gap 0.59 eV
E-fermi -1.995 eV
Vacuum level 2.204 eV
VBM -2.279 eV
CBM -1.685 eV
Work function 4.199 eV
Direct gap No

Density of States (DOS)

Cl4Zr2



Electronic band structure with SOC (PBE+SOC)

Cl4Zr2
Property Value
Band gap 0.59 eV
E-fermi -1.971 eV
VBM -2.299 eV
CBM -1.706 eV
Free energy (eV) -34.376
Free energy / atom (eV) -5.729

Vacuum potential

Cl4Zr2
Property Value
Band gap 0.59 eV
E-fermi -1.995 eV
Vacuum level 2.204 eV
VBM -2.279 eV
CBM -1.685 eV
Work function 4.199 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.086 7.393 -0.000
yy 7.393 77.301 0.000
xy -0.000 0.000 24.325
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-1959