material

NbSe2

ID:

mp-643063

DOI:

10.17188/1280252


Tags: Niobium(IV) selenide - HT

Material Details

Final Magnetic Moment
1.130 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
-0.822 eV

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

Energy Above Hull / Atom
0.016 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
6.01 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]
Al (mp-134) <1 1 1> <0 0 1> 0.002 198.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 198.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.003 323.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 31.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 198.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 125.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 125.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.019 198.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.020 208.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.020 198.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.021 198.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.021 135.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.027 312.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.032 219.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.033 125.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.034 219.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.036 344.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.042 166.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.043 198.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.043 344.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.053 156.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.053 135.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.054 156.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.063 276.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.065 260.7
BN (mp-984) <1 0 1> <0 0 1> 0.065 219.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.067 250.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.068 333.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.080 198.2
Te2W (mp-22693) <0 1 1> <0 0 1> 0.088 292.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.110 198.2
CdS (mp-672) <1 0 1> <0 0 1> 0.127 323.3
InP (mp-20351) <1 1 0> <0 0 1> 0.133 250.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.138 260.7
Al (mp-134) <1 1 0> <0 0 1> 0.141 208.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.142 271.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.146 278.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.152 198.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.157 323.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.161 156.4
CdS (mp-672) <0 0 1> <0 0 1> 0.162 135.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.163 292.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.168 208.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.172 184.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.173 219.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.176 292.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.182 344.2
CdS (mp-672) <1 1 0> <0 0 1> 0.192 250.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.208 292.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.212 292.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 32 2 0 0 0
32 119 2 0 0 0
2 2 11 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
9.1 -2.4 -1.3 0 0 0
-2.4 9.1 -1.3 0 0 0
-1.3 -1.3 95.5 0 0 0
0 0 0 383.9 0 0
0 0 0 0 383.9 0
0 0 0 0 0 23
Shear Modulus GV
24 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
20.36
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Se
Final Energy/Atom
-6.5205 eV
Corrected Energy
-78.2456 eV
-78.2456 eV = -78.2456 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76577

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)