material

NbSe2

ID:

mp-2207

DOI:

10.17188/1197331

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

Tags: Niobium(IV) selenide - 2H Niobium(IV) selenide Niobium selenide (1/2)

Material Details

Final Magnetic Moment
1.237 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
-0.838 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
5.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
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


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ICSD IDs
  • 51589
  • 645383
  • 16304
  • 18129
  • 84179
  • 645369
  • 645370
  • 645374

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)