material

NbS2

ID:

mp-10033

DOI:

10.17188/1185067

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

Tags: Niobium(IV) sulfide - HT Niobium(IV) disulfide

Material Details

Final Magnetic Moment
0.954 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
-1.454 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
3.98 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]
C (mp-48) <0 0 1> <0 0 1> 0.000 68.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.001 270.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 68.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 68.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.002 225.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 180.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.008 225.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.010 303.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.012 273.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.016 233.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.018 303.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.019 270.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.020 270.1
SiC (mp-11714) <1 1 1> <1 0 0> 0.024 225.1
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.024 138.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.029 156.5
Si (mp-149) <1 1 1> <0 0 1> 0.035 156.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.038 185.9
Cu (mp-30) <1 1 1> <0 0 1> 0.039 68.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.040 156.5
GaN (mp-804) <0 0 1> <0 0 1> 0.043 117.4
InP (mp-20351) <1 1 1> <0 0 1> 0.044 185.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.046 127.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.048 342.4
C (mp-66) <1 0 0> <0 0 1> 0.050 205.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.054 225.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.059 264.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.062 244.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.069 156.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.070 117.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.077 138.2
CdS (mp-672) <0 0 1> <0 0 1> 0.077 185.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.090 88.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.092 270.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.093 185.9
BN (mp-984) <1 0 1> <0 0 1> 0.096 283.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.097 225.1
Ge (mp-32) <1 1 0> <1 1 0> 0.102 233.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.102 264.1
C (mp-48) <1 1 0> <0 0 1> 0.109 234.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.115 127.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.121 315.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.136 273.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.136 273.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.142 273.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.149 233.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.150 117.4
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.151 184.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.153 117.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 51 1 0 0 0
51 148 1 0 0 0
1 1 2 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.7 -1.4 0 0 0
-2.7 7.7 -1.4 0 0 0
-1.4 -1.4 535.2 0 0 0
0 0 0 646.1 0 0
0 0 0 0 646.1 0
0 0 0 0 0 20.8
Shear Modulus GV
27 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
72.73
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: S Nb_pv
Final Energy/Atom
-7.1356 eV
Corrected Energy
-45.4675 eV
-45.4675 eV = -42.8137 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43697
  • 603911

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)