N1Na1O2

MatHub2d-1626-N1Na1O2

Basic properties

Property Value
Space group (25, 'Pmm2')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.96
Free energy (eV) -22.574
Free energy / atom (eV) -5.644

Lattice Parameters (basic)

a, b, c (Å): 3.473 5.234 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.512 5.238 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

N1Na1O2
Property Value
Band gap 1.96 eV
E-fermi -4.571 eV
Vacuum level 0.503 eV
VBM -4.899 eV
CBM -2.934 eV
Work function 5.074 eV
Direct gap No

Density of States (DOS)

N1Na1O2



Electronic band structure with SOC (PBE+SOC)

N1Na1O2
Property Value
Band gap 1.97 eV
E-fermi -4.639 eV
VBM -4.908 eV
CBM -2.943 eV
Free energy (eV) -22.575
Free energy / atom (eV) -5.644

Vacuum potential

N1Na1O2
Property Value
Band gap 1.96 eV
E-fermi -4.571 eV
Vacuum level 0.503 eV
VBM -4.899 eV
CBM -2.934 eV
Work function 5.074 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.140 11.152 -0.000
yy 11.152 37.475 0.000
xy -0.000 0.000 2.506
Phonon mode at Γ point (THz)
-4.812
-1.468
-0.114
-0.030
0.164
3.734
4.479
6.831
7.251
23.370
36.547
39.213

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8987