material

NbS2

ID:

mp-2648

DOI:

10.17188/1201178


Tags: Cerium niobium sulfide (1.16/1/3.16) - (Nb S2)-part Niobium sulfide (1/2) Lanthanum niobium sulfide (1.14/1/3.14) - (Nb S2)-part Neodymium niobium sulfide (1.18/1/3.18) - (Nb S2)-part Niobium disulfide Praseodymium strontium niobium sulfide (0.633/0.517/1/3.15) - (Nb S2)-part

Material Details

Final Magnetic Moment
0.074 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
-1.450 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
2.33 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 ↑ ↓

  • 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> 0.001 136.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.006 273.2
C (mp-48) <0 0 1> <0 0 1> 0.009 136.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.012 136.6
Si (mp-149) <1 1 1> <0 0 1> 0.014 156.1
Cu (mp-30) <1 1 1> <0 0 1> 0.017 136.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.017 156.1
GaN (mp-804) <0 0 1> <0 0 1> 0.019 117.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.021 253.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.042 117.1
CdS (mp-672) <0 0 1> <0 0 1> 0.044 370.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.058 156.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.060 156.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.066 156.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.067 175.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.074 253.7
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.075 154.2
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.078 154.2
Ge (mp-32) <1 0 0> <1 0 0> 0.080 133.6
C (mp-48) <1 1 0> <0 0 1> 0.093 234.1
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.098 175.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.102 175.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.105 117.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.116 156.1
GaAs (mp-2534) <1 1 0> <0 1 0> 0.119 231.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.121 292.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.122 58.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.123 78.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.124 97.6
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.125 154.2
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.126 154.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.134 273.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.135 273.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.136 253.7
Cu (mp-30) <1 0 0> <0 0 1> 0.139 370.7
InSb (mp-20012) <1 1 0> <0 1 0> 0.143 308.4
InSb (mp-20012) <1 0 0> <0 1 0> 0.145 308.4
PbSe (mp-2201) <1 1 0> <0 0 1> 0.145 273.2
Ag (mp-124) <1 1 0> <0 0 1> 0.147 97.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.147 214.6
Ni (mp-23) <1 0 0> <0 0 1> 0.152 234.1
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.152 231.3
CdTe (mp-406) <1 1 0> <0 1 0> 0.159 308.4
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.159 238.6
CdTe (mp-406) <1 0 0> <0 1 0> 0.161 308.4
Ag (mp-124) <1 0 0> <0 0 1> 0.164 136.6
Au (mp-81) <1 1 0> <0 0 1> 0.191 97.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.192 136.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.197 273.2
Ni (mp-23) <1 1 0> <0 0 1> 0.197 175.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 -1 30 0 0 0
-1 -1 -0 0 0 0
30 -0 93 0 0 0
0 0 0 0 0 0
0 0 0 0 28 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
12.7 -22.3 -4.1 0 0 0
-22.3 -1507.4 4.7 0 0 0
-4.1 4.7 12 0 0 0
0 0 0 3597.7 0 0
0 0 0 0 36.1 0
0 0 0 0 0 -18202.1
Shear Modulus GV
16 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
-303.96
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
288
U Values
--
Pseudopotentials
VASP PAW: S Nb_pv
Final Energy/Atom
-7.1321 eV
Corrected Energy
-22.7232 eV
-22.7232 eV = -21.3962 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68704
  • 153541
  • 72647
  • 72725
  • 79514
  • 80571
  • 280986

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)