material

NbSe2

ID:

mp-2207

DOI:

10.17188/1197331

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Niobium diselenide Niobium selenide (1/2) High pressure experimental phase Niobium(IV) selenide

Material Details

Final Magnetic Moment
-0.038 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.835 eV

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

Energy Above Hull / Atom
0.004 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
5.74 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
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 200.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 137.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.003 168.7
BN (mp-984) <1 0 1> <0 0 1> 0.005 221.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.006 200.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.007 126.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.010 192.0
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.012 251.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.013 192.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.014 221.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.015 137.1
Te2W (mp-22693) <0 0 1> <1 0 1> 0.015 196.6
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.017 249.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.020 200.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.020 200.3
C (mp-66) <1 1 1> <0 0 1> 0.022 200.3
CdS (mp-672) <0 0 1> <0 0 1> 0.024 137.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.027 240.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.031 144.0
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.031 249.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.031 200.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.032 249.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.040 144.0
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.040 249.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.040 337.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.041 200.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.042 31.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.043 144.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.046 210.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.047 240.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.052 200.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.053 200.3
PbS (mp-21276) <1 0 0> <1 1 0> 0.058 249.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.066 192.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.068 348.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.070 263.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.082 249.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.085 158.2
CdS (mp-672) <1 0 1> <0 0 1> 0.086 326.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.089 348.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.089 73.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.091 326.9
Al (mp-134) <1 1 1> <0 0 1> 0.106 200.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.107 192.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.114 295.3
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.119 240.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.121 245.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.122 221.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.139 221.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.148 126.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 44 1 0 0 0
44 128 1 0 0 0
1 1 6 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
8.9 -3.1 -0.7 0 0 0
-3.1 8.9 -0.7 0 0 0
-0.7 -0.7 157.2 0 0 0
0 0 0 432.8 0 0
0 0 0 0 432.8 0
0 0 0 0 0 23.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
27.36
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030155) 0.3805 0.008 3
MoWS4 (mp-1030119) 0.3795 0.002 3
Te4MoW (mp-1030106) 0.3795 0.014 3
Te4MoW (mp-1029256) 0.3811 0.014 3
MoW3S8 (mp-1029246) 0.3803 0.002 3
MoWSe3S (mp-1030535) 0.3864 0.028 4
MoWSe3S (mp-1030513) 0.3911 0.011 4
Mo3W(Se3S)2 (mp-1027729) 0.3892 0.011 4
Mo3W(Se3S)2 (mp-1080150) 0.3817 0.028 4
MoW(SeS)2 (mp-1080170) 0.3841 0.015 4
TaSe2 (mp-1071314) 0.0203 0.000 2
TaSe2 (mp-637232) 0.0190 0.002 2
NbSe2 (mp-7597) 0.0479 0.000 2
TaSe2 (mp-1001742) 0.0309 0.000 2
NbSe2 (mp-1072113) 0.0391 0.001 2
Te4Mo3W(SeS)2 (mp-1030450) 0.4860 0.060 5
Te4Mo3W(SeS)2 (mp-1030404) 0.4931 0.095 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4877 0.074 5
Te2MoWSeS (mp-1029213) 0.4876 0.060 5
Te4MoW3(SeS)2 (mp-1028626) 0.4924 0.087 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Se Nb_pv
Final Energy/Atom
-6.5364 eV
Corrected Energy
-39.2185 eV
-39.2185 eV = -39.2185 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 51589
  • 645369
  • 237740
  • 645370
  • 645388
  • 16304
  • 645374
  • 16305
  • 84179
  • 645373
  • 645383
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium(IV) selenide - 2H

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)