Cl2Zn1

MatHub2d-1757-Cl2Zn1

Basic properties

Property Value
Space group (25, 'Pmm2')
Crystal system square
Magnetic
Band gap (PBE) (eV) 2.55
Free energy (eV) -6.998
Free energy / atom (eV) -2.333

Lattice Parameters (basic)

a, b, c (Å): 3.665 3.665 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.263 3.487 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Zn1
Property Value
Band gap 2.55 eV
E-fermi -5.828 eV
Vacuum level 1.692 eV
VBM -6.104 eV
CBM -3.556 eV
Work function 7.519 eV
Direct gap No

Density of States (DOS)

Cl2Zn1



Electronic band structure with SOC (PBE+SOC)

Cl2Zn1
Property Value
Band gap 2.55 eV
E-fermi -5.796 eV
VBM -6.096 eV
CBM -3.550 eV
Free energy (eV) -7.005
Free energy / atom (eV) -2.335

Vacuum potential

Cl2Zn1
Property Value
Band gap 2.55 eV
E-fermi -5.828 eV
Vacuum level 1.692 eV
VBM -6.104 eV
CBM -3.556 eV
Work function 7.519 eV

Elastic constant

Cij (N/m) xx yy xy
xx 80.641 -0.054 0.000
yy -0.054 36.971 0.000
xy 0.000 0.000 -14.172
Phonon mode at Γ point (THz)
-4.668
-3.094
-0.011
-0.004
0.016
3.583
6.604
7.141
9.919

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27773