Se6Zr2

MatHub2d-1710-Se6Zr2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.49
Free energy (eV) -46.589
Free energy / atom (eV) -5.824

Lattice Parameters (basic)

a, b, c (Å): 3.774 5.479 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.783 5.484 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Se6Zr2
Property Value
Band gap 0.49 eV
E-fermi -1.988 eV
Vacuum level 3.033 eV
VBM -2.250 eV
CBM -1.760 eV
Work function 5.022 eV
Direct gap No

Density of States (DOS)

Se6Zr2



Electronic band structure with SOC (PBE+SOC)

Se6Zr2
Property Value
Band gap 0.42 eV
E-fermi -1.973 eV
VBM -2.181 eV
CBM -1.766 eV
Free energy (eV) -46.852
Free energy / atom (eV) -5.856

Vacuum potential

Se6Zr2
Property Value
Band gap 0.49 eV
E-fermi -1.988 eV
Vacuum level 3.033 eV
VBM -2.250 eV
CBM -1.760 eV
Work function 5.022 eV

Elastic constant

Cij (N/m) xx yy xy
xx 102.194 9.563 0.000
yy 9.563 69.139 0.000
xy 0.000 0.000 11.402
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-1815