material

NaNbSe2

ID:

mp-7939

DOI:

10.17188/1307847


Tags: Sodium niobium selenide (.7/1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.004 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.44 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.501 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 211.2
C (mp-48) <0 0 1> <0 0 1> 0.001 100.1
Au (mp-81) <1 1 1> <0 0 1> 0.001 211.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.002 211.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.003 211.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.008 33.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.014 33.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.016 211.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 33.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.019 211.2
Ag (mp-124) <1 1 1> <0 0 1> 0.022 211.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.028 189.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.029 122.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.045 144.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.046 161.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.047 278.0
C (mp-66) <1 0 0> <0 0 1> 0.048 88.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.048 161.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.050 300.2
C (mp-66) <1 1 0> <1 0 0> 0.051 53.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.053 107.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.055 93.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.057 233.5
AlN (mp-661) <1 0 0> <1 1 0> 0.060 93.3
GaN (mp-804) <1 0 0> <1 1 0> 0.066 186.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.066 161.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.066 93.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.076 144.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.084 122.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.095 11.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.098 77.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.099 200.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.109 266.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.120 189.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.121 311.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.122 311.3
Mg (mp-153) <1 0 0> <1 1 0> 0.135 186.6
Al (mp-134) <1 1 1> <0 0 1> 0.138 344.7
AlN (mp-661) <0 0 1> <0 0 1> 0.143 33.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.148 215.5
GaN (mp-804) <1 0 1> <0 0 1> 0.161 133.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.174 269.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.186 269.3
Si (mp-149) <1 1 1> <0 0 1> 0.191 211.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.200 211.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.201 266.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.205 279.9
GaSe (mp-1943) <1 0 1> <1 0 1> 0.209 275.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.210 266.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.212 344.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 35 31 0 0 0
35 124 31 0 0 0
31 31 107 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
9.2 -2.1 -2 0 0 0
-2.1 9.2 -2 0 0 0
-2 -2 10.5 0 0 0
0 0 0 31.4 0 0
0 0 0 0 31.4 0
0 0 0 0 0 22.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
15.10 0.00 0.00
0.00 15.10 0.00
0.00 0.00 6.86
Dielectric Tensor εij (total)
16.77 0.00 0.00
0.00 16.77 0.00
0.00 0.00 9.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.35
Polycrystalline dielectric constant εpoly
(total)
14.41
Refractive Index n
3.51
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Na_pv Se Nb_pv
Final Energy/Atom
-5.6059 eV
Corrected Energy
-44.8470 eV
-44.8470 eV = -44.8470 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.84 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.24 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.13 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.54 eV
derivative discontinuity
functional
GLLB-SC
0.30 eV

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ICSD IDs
  • 26287

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)