material

NbS2

ID:

mp-995122

DOI:

10.17188/1317010


Material Details

Final Magnetic Moment
0.002 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
-1.415 eV

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

Energy Above Hull / Atom
0.039 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
4.28 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.000 62.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.001 187.6
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.002 262.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 187.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.002 108.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.005 158.0
GaN (mp-804) <1 1 0> <1 1 0> 0.005 324.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.006 108.3
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.008 253.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.008 108.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.010 306.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.011 108.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.012 108.3
AlN (mp-661) <1 0 1> <1 0 0> 0.013 145.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.014 187.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.016 306.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.018 345.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.018 36.1
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.021 262.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.023 208.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.024 229.3
TiO2 (mp-390) <1 1 1> <1 0 1> 0.026 276.8
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.026 230.6
Mg (mp-153) <1 0 1> <1 0 0> 0.026 166.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.030 108.3
Ag (mp-124) <1 1 0> <1 1 0> 0.031 72.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.033 69.1
Ag (mp-124) <1 0 0> <1 1 1> 0.033 187.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.034 229.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.034 69.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.036 187.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.037 250.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.037 208.4
Mg (mp-153) <1 0 0> <1 0 1> 0.038 115.3
C (mp-48) <0 0 1> <0 0 1> 0.039 69.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.042 216.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.043 216.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.044 145.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.045 72.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.045 62.5
CdS (mp-672) <1 0 1> <1 1 0> 0.047 288.8
GaN (mp-804) <1 0 0> <1 0 1> 0.047 115.3
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.049 299.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.049 104.2
SiC (mp-11714) <1 1 0> <1 0 0> 0.050 271.0
SiC (mp-11714) <1 0 1> <1 1 1> 0.051 224.6
C (mp-48) <1 0 0> <1 0 0> 0.051 187.6
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.054 253.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.056 115.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 30 -3 -1 -0 0
30 134 -3 1 0 0
-3 -3 4 0 0 -0
-1 1 0 2 0 0
-0 0 0 0 2 -1
0 0 -0 0 -1 52
Compliance Tensor Sij (10-12Pa-1)
8 -1.8 4.4 4.7 0 0
-1.8 8 4.4 -4.7 0 0
4.4 4.4 270.1 0 0 0
4.7 -4.7 0 453.1 0 0
0 0 0 0 453.1 9.4
0 0 0 0 9.4 19.5
Shear Modulus GV
28 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
40.56
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Nb_pv S
Final Energy/Atom
-7.0968 eV
Corrected Energy
-22.6173 eV
-22.6173 eV = -21.2903 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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  • MP user submission

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)