material

NbSe2

ID:

mp-10228

DOI:

10.17188/1186834


Tags: Niobium(IV) selenide - HT

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
-0.808 eV

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

Energy Above Hull / Atom
0.030 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
5.87 g/cm3

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

Decomposes To
NbSe2
Band Gap
0.000 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 136.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 168.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.002 206.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 126.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 200.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.003 231.8
BN (mp-984) <1 0 1> <0 0 1> 0.005 221.2
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.007 203.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.007 136.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.008 283.3
Te2W (mp-22693) <0 0 1> <1 0 1> 0.008 154.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.008 221.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.009 200.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.011 77.3
C (mp-66) <1 1 1> <0 0 1> 0.012 200.1
Ge (mp-32) <1 1 0> <1 0 1> 0.012 283.3
Al (mp-134) <1 1 0> <1 0 1> 0.012 206.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.016 117.5
MgO (mp-1265) <1 0 0> <1 1 1> 0.016 126.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.018 200.1
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.018 211.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.021 305.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.022 283.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.023 200.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.024 203.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.024 200.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.025 122.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.025 31.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.025 122.1
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.026 283.3
CdS (mp-672) <0 0 1> <0 0 1> 0.027 136.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.033 283.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.033 200.1
PbS (mp-21276) <1 0 0> <1 1 1> 0.033 252.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.033 210.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.034 283.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.034 283.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.035 84.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.035 203.5
C (mp-48) <1 1 0> <1 0 1> 0.039 231.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.042 164.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.042 305.5
C (mp-48) <1 0 1> <1 0 1> 0.042 283.3
Ni (mp-23) <1 1 0> <1 0 1> 0.043 51.5
BN (mp-984) <1 1 0> <1 0 1> 0.047 231.8
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.048 84.1
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.049 334.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.050 283.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.051 283.3
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.051 164.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 26 5 -2 -0 0
26 116 5 2 0 0
5 5 15 0 0 0
-2 2 0 4 0 0
-0 0 0 0 4 -2
0 0 0 0 -2 45
Compliance Tensor Sij (10-12Pa-1)
9.3 -2 -2.3 5.3 0 0
-2 9.3 -2.3 -5.3 0 0
-2.3 -2.3 66.8 0 0 0
5.3 -5.3 0 281.2 0 0
0 0 0 0 281.2 10.5
0 0 0 0 10.5 22.7
Shear Modulus GV
24 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
13.87
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Se Nb_pv
Final Energy/Atom
-6.5063 eV
Corrected Energy
-19.5188 eV
-19.5188 eV = -19.5188 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 76576

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)