N1Y1

MatHub2d-849-N1Y1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.80
Free energy (eV) -16.352
Free energy / atom (eV) -8.176

Lattice Parameters (basic)

a, b, c (Å): 3.807 3.807 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.801 3.801 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

N1Y1
Property Value
Band gap 0.80 eV
E-fermi -2.260 eV
Vacuum level 0.544 eV
VBM -2.622 eV
CBM -1.820 eV
Work function 2.804 eV
Direct gap No

Density of States (DOS)

N1Y1



Electronic band structure with SOC (PBE+SOC)

N1Y1
Property Value
Band gap 0.73 eV
E-fermi -2.301 eV
VBM -2.572 eV
CBM -1.841 eV
Free energy (eV) -16.400
Free energy / atom (eV) -8.200

Vacuum potential

N1Y1
Property Value
Band gap 0.80 eV
E-fermi -2.260 eV
Vacuum level 0.544 eV
VBM -2.622 eV
CBM -1.820 eV
Work function 2.804 eV

Elastic constant

Cij (N/m) xx yy xy
xx 82.160 60.985 0.000
yy 60.985 82.160 -0.000
xy 0.000 -0.000 10.588
Phonon mode at Γ point (THz)
-0.001
-0.000
-0.000
6.106
15.610
15.610

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5871