Ca1Cl2

MatHub2d-385-Ca1Cl2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.78
Free energy (eV) -12.319
Free energy / atom (eV) -4.106

Lattice Parameters (basic)

a, b, c (Å): 3.946 3.946 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.946 3.946 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ca1Cl2
Property Value
Band gap 4.78 eV
E-fermi -6.335 eV
Vacuum level 1.571 eV
VBM -6.646 eV
CBM -1.861 eV
Work function 7.906 eV
Direct gap No

Density of States (DOS)

Ca1Cl2



Electronic band structure with SOC (PBE+SOC)

Ca1Cl2
Property Value
Band gap 4.78 eV
E-fermi -6.276 eV
VBM -6.646 eV
CBM -1.862 eV
Free energy (eV) -12.325
Free energy / atom (eV) -4.108

Vacuum potential

Ca1Cl2
Property Value
Band gap 4.78 eV
E-fermi -6.335 eV
Vacuum level 1.571 eV
VBM -6.646 eV
CBM -1.861 eV
Work function 7.906 eV

Elastic constant

Cij (N/m) xx yy xy
xx 31.350 12.770 -0.000
yy 12.770 31.350 -0.000
xy -0.000 -0.000 9.290
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.006
2.643
2.643
5.593
5.593
7.022
9.010

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-980