material

NbSe2

ID:

mp-571270

DOI:

10.17188/1276177


Tags: Niobium selenide (1/2)

Material Details

Final Magnetic Moment
1.022 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
-0.824 eV

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

Energy Above Hull / Atom
0.014 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
5.99 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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 136.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 136.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.005 220.9
C (mp-66) <1 1 1> <0 0 1> 0.006 199.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.006 199.8
BN (mp-984) <1 0 1> <0 0 1> 0.007 220.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.008 199.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 199.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.016 199.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.016 31.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.018 199.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.023 199.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.025 210.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.034 252.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.038 199.8
CdS (mp-672) <0 0 1> <0 0 1> 0.042 136.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.049 326.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.056 262.9
Al (mp-134) <1 1 1> <0 0 1> 0.058 199.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.062 157.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.076 199.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.077 347.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.080 220.9
CdS (mp-672) <1 0 1> <0 0 1> 0.086 326.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.088 126.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.089 126.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.101 347.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.104 347.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.112 199.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.114 73.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.116 199.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.119 315.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.127 294.5
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.128 278.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.129 157.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.135 294.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.151 276.6
InP (mp-20351) <1 1 0> <0 0 1> 0.151 252.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.163 199.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.164 220.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.184 168.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.185 210.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.191 252.4
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.193 336.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.197 147.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.203 241.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.208 276.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.211 326.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 32 1 0 0 0
32 122 1 0 0 0
1 1 13 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
8.8 -2.3 -0.5 0 0 0
-2.3 8.8 -0.5 0 0 0
-0.5 -0.5 77.2 0 0 0
0 0 0 232.7 0 0
0 0 0 0 232.7 0
0 0 0 0 0 22.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
12.94
Poisson's Ratio
0.21

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
-6.5227 eV
Corrected Energy
-78.2718 eV
-78.2718 eV = -78.2718 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645377

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)