material

NbSe2

ID:

mp-571133

DOI:

10.17188/1276101

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

Tags: Niobium(IV) selenide

Material Details

Final Magnetic Moment
3.088 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.838 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
5.59 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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%)

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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 200.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 200.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 137.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.008 200.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.009 197.1
BN (mp-984) <1 0 1> <0 0 1> 0.009 221.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.010 295.7
CdS (mp-672) <0 0 1> <0 0 1> 0.010 137.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.012 169.1
Te2W (mp-22693) <0 1 1> <1 0 0> 0.014 295.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.014 253.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.018 126.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.027 221.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.030 200.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.030 137.4
C (mp-66) <1 1 1> <0 0 1> 0.040 200.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.050 253.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.051 338.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.052 200.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.058 74.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.064 200.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.065 348.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.065 31.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.068 211.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.072 348.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.078 200.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.087 264.2
CdS (mp-672) <1 0 1> <0 0 1> 0.095 327.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.106 158.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.107 295.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.113 169.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.116 221.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.123 327.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.137 243.1
Al (mp-134) <1 1 1> <0 0 1> 0.141 200.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.144 327.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.145 211.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.149 253.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.154 221.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.156 95.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.165 169.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.165 253.6
Mg (mp-153) <1 0 0> <0 0 1> 0.172 264.2
Mg (mp-153) <1 1 0> <0 0 1> 0.173 285.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.183 348.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.188 126.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.190 126.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.195 348.7
InP (mp-20351) <1 1 0> <0 0 1> 0.197 253.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.205 126.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 41 1 0 0 0
41 122 1 0 0 0
1 1 8 0 -0 0
0 0 0 2 0 0
0 0 -0 0 2 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.1 -0.7 0 0 0
-3.1 9.2 -0.7 0 0 0
-0.7 -0.7 133.1 0 0 0
0 0 0 538.9 0 0
0 0 0 0 538.9 0
0 0 0 0 0 24.6
Shear Modulus GV
23 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
29.28
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Se
Final Energy/Atom
-6.5362 eV
Corrected Energy
-78.4346 eV
-78.4346 eV = -78.4346 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18132

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)