Ca1I2

MatHub2d-387-Ca1I2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.31
Free energy (eV) -9.576
Free energy / atom (eV) -3.192

Lattice Parameters (basic)

a, b, c (Å): 4.386 4.386 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.380 4.380 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ca1I2
Property Value
Band gap 3.31 eV
E-fermi -4.420 eV
Vacuum level 1.937 eV
VBM -4.755 eV
CBM -1.441 eV
Work function 6.357 eV
Direct gap No

Density of States (DOS)

Ca1I2



Electronic band structure with SOC (PBE+SOC)

Ca1I2
Property Value
Band gap 2.99 eV
E-fermi -4.081 eV
VBM -4.426 eV
CBM -1.437 eV
Free energy (eV) -9.831
Free energy / atom (eV) -3.277

Vacuum potential

Ca1I2
Property Value
Band gap 3.31 eV
E-fermi -4.420 eV
Vacuum level 1.937 eV
VBM -4.755 eV
CBM -1.441 eV
Work function 6.357 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.028 8.875 0.000
yy 8.875 24.028 0.000
xy 0.000 0.000 7.577
Phonon mode at Γ point (THz)
-0.002
0.001
0.001
1.250
1.250
3.102
4.073
4.073
6.702

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-981