Ca1Cl2

MatHub2d-384-Ca1Cl2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 5.80
Free energy (eV) -12.779
Free energy / atom (eV) -4.260

Lattice Parameters (basic)

a, b, c (Å): 4.138 4.138 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.138 4.138 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ca1Cl2
Property Value
Band gap 5.80 eV
E-fermi -6.488 eV
Vacuum level 1.367 eV
VBM -6.749 eV
CBM -0.949 eV
Work function 7.854 eV
Direct gap No

Density of States (DOS)

Ca1Cl2



Electronic band structure with SOC (PBE+SOC)

Ca1Cl2
Property Value
Band gap 5.80 eV
E-fermi -6.430 eV
VBM -6.759 eV
CBM -0.962 eV
Free energy (eV) -12.784
Free energy / atom (eV) -4.261

Vacuum potential

Ca1Cl2
Property Value
Band gap 5.80 eV
E-fermi -6.488 eV
Vacuum level 1.367 eV
VBM -6.749 eV
CBM -0.949 eV
Work function 7.854 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.242 5.423 -0.000
yy 5.423 25.242 -0.000
xy -0.000 -0.000 9.909
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
4.501
4.501
5.440
5.916
5.916
8.264

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 25.02 24.88 2.67 2.51 -2.81 -3.14
electron 2.82 3.41 21.13 14.39

Other Properties

Property Value
from where c2db-857