I4Zr2

MatHub2d-1599-I4Zr2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.43
Free energy (eV) -28.516
Free energy / atom (eV) -4.753

Lattice Parameters (basic)

a, b, c (Å): 6.911 3.773 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.899 3.758 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I4Zr2
Property Value
Band gap 0.43 eV
E-fermi -1.303 eV
Vacuum level 2.581 eV
VBM -1.514 eV
CBM -1.085 eV
Work function 3.884 eV
Direct gap No

Density of States (DOS)

I4Zr2



Electronic band structure with SOC (PBE+SOC)

I4Zr2
Property Value
Band gap 0.42 eV
E-fermi -1.304 eV
VBM -1.514 eV
CBM -1.092 eV
Free energy (eV) -29.168
Free energy / atom (eV) -4.861

Vacuum potential

I4Zr2
Property Value
Band gap 0.43 eV
E-fermi -1.303 eV
Vacuum level 2.581 eV
VBM -1.514 eV
CBM -1.085 eV
Work function 3.884 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.874 7.695 0.000
yy 7.695 60.956 -0.000
xy 0.000 -0.000 22.584
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1960