Ca1I2

MatHub2d-386-Ca1I2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.92
Free energy (eV) -9.896
Free energy / atom (eV) -3.299

Lattice Parameters (basic)

a, b, c (Å): 4.549 4.549 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.544 4.544 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ca1I2
Property Value
Band gap 3.92 eV
E-fermi -4.680 eV
Vacuum level 1.760 eV
VBM -4.933 eV
CBM -1.012 eV
Work function 6.440 eV
Direct gap No

Density of States (DOS)

Ca1I2



Electronic band structure with SOC (PBE+SOC)

Ca1I2
Property Value
Band gap 3.58 eV
E-fermi -4.278 eV
VBM -4.599 eV
CBM -1.020 eV
Free energy (eV) -10.146
Free energy / atom (eV) -3.382

Vacuum potential

Ca1I2
Property Value
Band gap 3.92 eV
E-fermi -4.680 eV
Vacuum level 1.760 eV
VBM -4.933 eV
CBM -1.012 eV
Work function 6.440 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.892 4.073 0.000
yy 4.073 17.892 0.000
xy 0.000 0.000 6.909
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
1.919
1.919
2.552
4.350
4.350
6.340

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-858