material

NbS2

ID:

mp-966

DOI:

10.17188/1282097

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

Tags: Niobium sulfide (1/2) Niobium(IV) sulfide High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.454 eV

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

Energy Above Hull / Atom
0.001 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
3.92 g/cm3

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

Decomposes To
NbS2
Band Gap
0.152 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 [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <0 0 1> 244.1
AlN (mp-661) <1 1 0> <0 0 1> 244.1
AlN (mp-661) <1 1 1> <0 0 1> 166.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 185.5
AlN (mp-661) <0 0 1> <0 0 1> 156.2
AlN (mp-661) <1 0 1> <0 0 1> 234.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 341.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 156.2
GaAs (mp-2534) <1 0 0> <0 0 1> 97.6
GaAs (mp-2534) <1 1 0> <0 0 1> 234.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 273.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 68.3
GaN (mp-804) <0 0 1> <0 0 1> 117.2
GaN (mp-804) <1 0 0> <0 0 1> 302.6
GaN (mp-804) <1 0 1> <1 0 1> 208.1
GaN (mp-804) <1 1 0> <0 0 1> 361.2
GaN (mp-804) <1 1 1> <0 0 1> 185.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 97.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 234.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 48.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 117.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 68.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 244.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 244.1
KCl (mp-23193) <1 0 0> <0 0 1> 205.0
KCl (mp-23193) <1 1 1> <0 0 1> 68.3
CdS (mp-672) <0 0 1> <0 0 1> 185.5
CdS (mp-672) <1 0 0> <0 0 1> 195.3
CdS (mp-672) <1 1 0> <0 0 1> 302.6
LiF (mp-1138) <1 0 0> <0 0 1> 48.8
LiF (mp-1138) <1 1 0> <0 0 1> 117.2
LiF (mp-1138) <1 1 1> <0 0 1> 29.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 97.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 136.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 273.4
Te2W (mp-22693) <0 0 1> <0 0 1> 156.2
Te2W (mp-22693) <0 1 0> <0 0 1> 273.4
InAs (mp-20305) <1 0 0> <0 0 1> 341.7
InAs (mp-20305) <1 1 0> <0 0 1> 273.4
InAs (mp-20305) <1 1 1> <0 0 1> 68.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 206.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 185.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 214.8
TePb (mp-19717) <1 0 0> <0 0 1> 312.4
TePb (mp-19717) <1 1 0> <0 0 1> 312.4
TePb (mp-19717) <1 1 1> <0 0 1> 302.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 126.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 273.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 273.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 49 -2 0 0 0
49 143 -2 -0 0 0
-2 -2 5 0 0 0
0 -0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8 -2.8 1.7 -5.3 0 0
-2.8 8 1.7 5.3 0 0
1.7 1.7 185.7 0 0 0
-5.3 5.3 0 1251.2 0 0
0 0 0 0 1251.2 -10.5
0 0 0 0 -10.5 21.5
Shear Modulus GV
26 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
75.14
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 0.00000 0.00072 -0.19938
-0.19938 0.19938 -0.00000 0.00072 0.00000 -0.00000
0.00072 0.00072 0.03758 -0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.28197 C/m2
Crystallographic Direction vmax
-0.00000
-1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.60 0.00 0.00
0.00 10.60 -0.00
0.00 -0.00 5.54
Dielectric Tensor εij (total)
11.43 0.00 0.00
0.00 11.43 -0.00
0.00 -0.00 5.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.71
Polycrystalline dielectric constant εpoly
(total)
2.71
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoWS4 (mp-1030119) 0.2755 0.002 3
MoW3S8 (mp-1029246) 0.2765 0.002 3
Mo3(Se2S)2 (mp-1025819) 0.2793 0.012 3
Mo(WS3)2 (mp-1025689) 0.2798 0.002 3
Mo3WS8 (mp-1027645) 0.2788 0.001 3
MoWSe3S (mp-1028857) 0.2887 0.027 4
Mo2W(Se2S)2 (mp-1025841) 0.2846 0.035 4
Mo2W(Se2S)2 (mp-1025748) 0.2848 0.013 4
Mo3W(Se3S)2 (mp-1027729) 0.2862 0.011 4
Mo3W(Se3S)2 (mp-1080150) 0.2881 0.028 4
TaS2 (mp-1072202) 0.1300 0.002 2
TaS2 (mp-10014) 0.0121 0.001 2
NbS2 (mp-1077440) 0.0935 0.000 2
NbS2 (mp-10033) 0.0570 0.000 2
TaS2 (mp-1984) 0.0332 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.4005 0.060 5
Te4Mo3W(SeS)2 (mp-1030404) 0.4077 0.095 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4024 0.074 5
Te2MoWSeS (mp-1029213) 0.4032 0.060 5
Te2MoWSeS (mp-1028471) 0.4081 0.115 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Nb_pv
Final Energy/Atom
-7.1321 eV
Corrected Energy
-22.7233 eV
-22.7233 eV = -21.3964 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42099
  • 645309
  • 43696
  • 645308
  • 237034
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium sulfide (1/2)

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)