Se2Zr1

MatHub2d-1073-Se2Zr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.79
Free energy (eV) -19.161
Free energy / atom (eV) -6.387

Lattice Parameters (basic)

a, b, c (Å): 3.702 3.702 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.708 3.708 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se2Zr1
Property Value
Band gap 0.79 eV
E-fermi -3.761 eV
Vacuum level 2.123 eV
VBM -4.147 eV
CBM -3.361 eV
Work function 5.883 eV
Direct gap No

Density of States (DOS)

Se2Zr1



Electronic band structure with SOC (PBE+SOC)

Se2Zr1
Property Value
Band gap 0.74 eV
E-fermi -3.904 eV
VBM -4.116 eV
CBM -3.375 eV
Free energy (eV) -19.276
Free energy / atom (eV) -6.425

Vacuum potential

Se2Zr1
Property Value
Band gap 0.79 eV
E-fermi -3.761 eV
Vacuum level 2.123 eV
VBM -4.147 eV
CBM -3.361 eV
Work function 5.883 eV

Elastic constant

Cij (N/m) xx yy xy
xx 71.171 25.932 0.000
yy 25.932 71.171 0.000
xy 0.000 0.000 22.620
Phonon mode at Γ point (THz)
-0.001
-0.001
0.000
1.742
1.742
5.517
5.517
6.248
7.496

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-672