material

NbS

ID:

mp-2243

DOI:

10.17188/1197641


Tags: Niobium(II) sulfide Niobium sulfide (1/1)

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
Unknown
Formation Energy / Atom
-1.213 eV

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

Energy Above Hull / Atom
0.082 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
6.55 g/cm3

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

Decomposes To
Nb3S4 + Nb21S8
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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 66.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 114.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 114.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.004 22.1
Mg (mp-153) <0 0 1> <0 0 1> 0.008 114.4
BN (mp-984) <0 0 1> <0 0 1> 0.009 38.1
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.010 267.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.011 66.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.012 44.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.013 319.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.014 181.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 55.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.016 132.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.022 44.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 9.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.025 9.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.029 143.4
C (mp-66) <1 1 1> <0 0 1> 0.029 66.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.034 66.8
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.037 218.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.042 66.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.046 238.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.050 228.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.050 95.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.054 38.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.055 66.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.059 275.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.064 72.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.072 66.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.072 124.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.078 55.2
SiC (mp-7631) <1 0 0> <1 0 1> 0.079 189.6
Ni (mp-23) <1 0 0> <1 0 0> 0.082 99.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.085 28.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.092 176.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.103 114.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.108 88.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.109 87.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.113 152.6
CdS (mp-672) <1 0 1> <1 0 1> 0.119 291.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.122 152.6
InP (mp-20351) <1 0 0> <1 0 0> 0.123 143.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.127 95.4
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.128 209.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.129 99.3
Ge (mp-32) <1 0 0> <1 1 0> 0.137 133.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.145 275.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.146 209.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.148 124.0
Al (mp-134) <1 1 1> <0 0 1> 0.150 28.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
279 110 123 0 0 0
110 279 123 0 0 0
123 123 363 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.3 -1.1 0 0 0
-1.3 4.6 -1.1 0 0 0
-1.1 -1.1 3.5 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 11.9
Shear Modulus GV
96 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: S Nb_pv
Final Energy/Atom
-8.0030 eV
Corrected Energy
-16.6694 eV
-16.6694 eV = -16.0059 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645320
  • 76564

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)