material

NbS

ID:

mp-647

DOI:

10.17188/1280662


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
-1.228 eV

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

Energy Above Hull / Atom
0.066 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
6.56 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
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-66) <1 1 1> <0 0 1> 0.000 66.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 66.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.003 180.3
Mg (mp-153) <0 0 1> <0 0 1> 0.005 113.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.005 38.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 66.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.007 237.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.012 66.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.015 110.4
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.034 265.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.035 151.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.037 151.8
InP (mp-20351) <1 0 0> <1 0 0> 0.038 176.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.040 44.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.041 66.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.041 113.9
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.041 264.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.042 113.9
Mg (mp-153) <1 0 0> <1 0 1> 0.042 168.2
Al (mp-134) <1 1 1> <0 0 1> 0.052 28.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.052 44.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.055 94.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.061 322.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.063 256.2
BN (mp-984) <0 0 1> <0 0 1> 0.064 38.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.065 227.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.070 66.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.077 180.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.086 264.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.091 208.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.093 88.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.099 9.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.101 9.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.109 94.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.115 110.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.117 66.4
Ni (mp-23) <1 0 0> <1 0 0> 0.120 198.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.122 28.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.128 199.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.128 94.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.135 264.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.141 88.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.143 227.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.150 9.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.156 227.7
AlN (mp-661) <1 1 0> <1 0 1> 0.169 192.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.182 123.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.193 353.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.193 151.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.194 66.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
252 131 133 0 0 0
131 252 133 0 0 0
133 133 342 0 0 0
0 0 0 161 0 0
0 0 0 0 161 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.3 -1.4 0 0 0
-2.3 5.9 -1.4 0 0 0
-1.4 -1.4 4 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 16.5
Shear Modulus GV
106 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.27

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
-8.0186 eV
Corrected Energy
-33.4011 eV
-33.4011 eV = -32.0742 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44992
  • 645304

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)