material

NbS2
ID:

mp-555293
DOI:

10.17188/1268735

Tags: Niobium(IV) sulfide

Material Details

Final Magnetic Moment
0.266 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.450 eV

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

Energy Above Hull / Atom
0.004 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
1.21 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
Fmm2 [42]
Hall
F 2 2
Point Group
mm2
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 136.8
C (mp-48) <0 0 1> <0 0 1> 0.006 136.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.009 136.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.009 273.5
Si (mp-149) <1 1 1> <0 0 1> 0.027 156.3
Cu (mp-30) <1 1 1> <0 0 1> 0.031 136.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.032 156.3
GaN (mp-804) <0 0 1> <0 0 1> 0.034 117.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.038 254.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.047 156.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.049 156.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.054 156.3
CdS (mp-672) <0 0 1> <0 0 1> 0.066 371.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.073 117.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.090 175.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.094 175.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.100 156.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.101 78.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.102 254.0
C (mp-48) <1 1 0> <0 0 1> 0.110 332.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.115 175.8
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.121 148.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.128 97.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.132 312.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.139 117.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.141 312.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.142 273.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.144 273.5
PbSe (mp-2201) <1 1 0> <0 0 1> 0.147 273.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.154 156.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.158 58.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.161 293.1
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.165 214.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.168 254.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.173 254.0
Ag (mp-124) <1 0 0> <0 0 1> 0.176 136.8
Ni (mp-23) <1 0 0> <0 0 1> 0.184 234.5
Cu (mp-30) <1 0 0> <0 0 1> 0.184 371.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.185 312.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.185 156.3
Ge (mp-32) <1 1 0> <0 0 1> 0.186 234.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.187 234.5
Ag (mp-124) <1 1 0> <0 0 1> 0.189 97.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.202 234.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.213 312.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.227 273.5
Au (mp-81) <1 1 0> <0 0 1> 0.230 97.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.238 136.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.241 332.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.243 273.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
47 0 18 0 0 0
0 -0 -0 0 0 0
18 -0 48 0 0 0
0 0 0 0 0 0
0 0 0 0 14 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
24.4 13.2 -9 0 0 0
13.2 -2414.6 -8.9 0 0 0
-9 -8.9 24.2 0 0 0
0 0 0 4973.2 0 0
0 0 0 0 70.2 0
0 0 0 0 0 -15005.6
Shear Modulus GV
8 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
-0 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
-145.44
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
105
U Values
--
Pseudopotentials
VASP PAW: Nb_pv S
Final Energy/Atom
-7.1313 eV
Corrected Energy
-22.7208 eV
-22.7208 eV = -21.3939 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 66358
Submitted by

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)