material

NiS

ID:

mp-594

DOI:

10.17188/1277194


Tags: Nickel sulfide Nickel sulfide - alpha Millerite

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
-0.603 eV

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

Energy Above Hull / Atom
0.104 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
5.68 g/cm3

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

Decomposes To
Ni3S4 + Ni9S8
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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 133.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.004 231.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.006 231.6
PbS (mp-21276) <1 0 0> <1 0 1> 0.009 143.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.014 231.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.025 216.0
Au (mp-81) <1 1 0> <0 0 1> 0.027 122.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.030 231.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.031 246.9
Ag (mp-124) <1 1 0> <0 0 1> 0.034 122.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 184.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.037 184.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.039 231.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.042 154.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.042 213.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.043 194.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.044 106.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.047 71.3
BN (mp-984) <0 0 1> <0 0 1> 0.048 71.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.049 216.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.051 122.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.053 196.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.055 216.0
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.057 327.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.057 231.6
AlN (mp-661) <1 1 0> <1 1 1> 0.060 162.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.062 231.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.062 71.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.069 286.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.070 231.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.070 123.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.071 196.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.082 71.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.084 133.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.085 285.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.087 106.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.089 338.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.090 71.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.095 216.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.096 194.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.098 231.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.101 194.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.102 30.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.108 215.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.110 302.9
InP (mp-20351) <1 0 0> <1 0 1> 0.111 143.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.115 216.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.116 160.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.119 317.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.120 194.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 140 97 0 0 0
140 174 97 0 0 0
97 97 209 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
16.7 -12.3 -2.1 0 0 0
-12.3 16.7 -2.1 0 0 0
-2.1 -2.1 6.7 0 0 0
0 0 0 111.9 0 0
0 0 0 0 111.9 0
0 0 0 0 0 58.1
Shear Modulus GV
22 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
2.83
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: S Ni_pv
Final Energy/Atom
-5.2234 eV
Corrected Energy
-22.2203 eV
-22.2203 eV = -20.8934 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29313
  • 646338
  • 646340
  • 646355
  • 49665
  • 646345
  • 646352
  • 151603
  • 151604
  • 646334
  • 603606
  • 166473
  • 602488
  • 42492
  • 42493
  • 42494

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)