Ca2H2I2

MatHub2d-1749-Ca2H2I2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.84
Free energy (eV) -20.381
Free energy / atom (eV) -3.397

Lattice Parameters (basic)

a, b, c (Å): 3.989 3.989 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.023 4.023 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ca2H2I2
Property Value
Band gap 3.84 eV
E-fermi -3.705 eV
Vacuum level 2.452 eV
VBM -4.012 eV
CBM -0.173 eV
Work function 6.158 eV
Direct gap No

Density of States (DOS)

Ca2H2I2



Vacuum potential

Ca2H2I2
Property Value
Band gap 3.84 eV
E-fermi -3.705 eV
Vacuum level 2.452 eV
VBM -4.012 eV
CBM -0.173 eV
Work function 6.158 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.479 4.524 0.000
yy 4.524 58.479 -0.000
xy 0.000 -0.000 16.077
Phonon mode at Γ point (THz)
-0.008
-0.008
0.001
1.473
1.473
1.802
3.326
3.326
4.551
4.979
4.979
6.051
22.684
22.684
24.845
26.769
26.769
30.041

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13589