material

NbS2

ID:

mp-1802

DOI:

10.17188/1192836

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in b lattice parameter during relaxation.

Tags: Niobium(IV) sulfide Niobium sulfide (1/2)

Material Details

Final Magnetic Moment
0.086 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
-1.418 eV

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

Energy Above Hull / Atom
0.036 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
3.95 g/cm3

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

Decomposes To
NbS2
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 158.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.009 188.0
C (mp-66) <1 0 0> <1 0 0> 0.013 203.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.014 158.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.023 306.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.024 205.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.027 346.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.032 306.8
BN (mp-984) <1 0 1> <1 0 1> 0.039 205.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.047 117.2
Ag (mp-124) <1 1 1> <0 0 1> 0.056 29.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.056 69.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.057 69.3
C (mp-48) <0 0 1> <0 0 1> 0.064 69.3
Cu (mp-30) <1 0 0> <0 0 1> 0.065 207.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.084 346.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.088 203.0
Ag (mp-124) <1 0 0> <0 0 1> 0.095 188.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.095 69.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.124 277.1
Au (mp-81) <1 1 1> <0 0 1> 0.130 29.7
AlN (mp-661) <1 0 0> <0 0 1> 0.140 247.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.144 267.2
Cu (mp-30) <1 1 0> <0 0 1> 0.145 148.4
AlN (mp-661) <1 1 1> <0 0 1> 0.151 168.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.153 247.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.161 346.4
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.171 117.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.171 178.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.172 69.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.175 247.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.177 277.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.182 117.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.190 346.4
Si (mp-149) <1 1 1> <0 0 1> 0.195 158.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.198 277.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.198 277.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.199 108.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.199 117.2
CdS (mp-672) <1 0 0> <0 0 1> 0.200 197.9
Cu (mp-30) <1 1 1> <0 0 1> 0.204 69.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.204 158.3
GaN (mp-804) <0 0 1> <0 0 1> 0.211 118.7
InP (mp-20351) <1 1 1> <0 0 1> 0.214 188.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.218 128.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.221 247.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.223 203.0
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.228 306.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.230 277.1
Ge (mp-32) <1 1 0> <1 1 0> 0.231 234.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 33 1 0 0 0
33 133 1 -0 0 0
1 1 8 0 0 0
0 -0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
8.1 -2 -1 -6.1 0 0
-2 8.1 -1 6.1 0 0
-1 -1 126.5 0 0 0
-6.1 6.1 0 1475.1 0 0
0 0 0 0 1475.1 -12.1
0 0 0 0 -12.1 20.1
Shear Modulus GV
26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
81.81
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Nb_pv
Final Energy/Atom
-7.0992 eV
Corrected Energy
-22.6247 eV
-22.6247 eV = -21.2977 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24755
  • 645307

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)