Ca1I4Pb1

MatHub2d-1297-Ca1I4Pb1

Basic properties

Property Value
Space group (10, 'P2/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.98
Free energy (eV) -18.511
Free energy / atom (eV) -3.085

Lattice Parameters (basic)

a, b, c (Å): 7.897 4.513 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.980 4.561 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ca1I4Pb1
Property Value
Band gap 2.98 eV
E-fermi -4.240 eV
Vacuum level 1.862 eV
VBM -4.517 eV
CBM -1.538 eV
Work function 6.102 eV
Direct gap No

Density of States (DOS)

Ca1I4Pb1



Electronic band structure with SOC (PBE+SOC)

Ca1I4Pb1
Property Value
Band gap 2.37 eV
E-fermi -4.064 eV
VBM -4.339 eV
CBM -1.964 eV
Free energy (eV) -19.420
Free energy / atom (eV) -3.237

Vacuum potential

Ca1I4Pb1
Property Value
Band gap 2.98 eV
E-fermi -4.240 eV
Vacuum level 1.862 eV
VBM -4.517 eV
CBM -1.538 eV
Work function 6.102 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.890 3.829 -0.000
yy 3.829 16.352 0.000
xy -0.000 0.000 6.283
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13525