material

NiS

ID:

mp-1547

DOI:

10.17188/1191192


Tags: Nickel sulfide - LT Nickel sulfide - beta Nickel sulfide Nickel sulfide - beta, LT 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
-0.691 eV

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

Energy Above Hull / Atom
0.015 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
5.48 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
R3m [160]
Hall
R 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%)

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 79.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 79.2
Mg (mp-153) <0 0 1> <0 0 1> 0.005 79.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 258.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.026 258.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 316.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.043 237.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 237.7
AlN (mp-661) <1 1 0> <1 0 0> 0.045 328.9
Mg (mp-153) <1 1 0> <1 1 0> 0.049 258.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.050 237.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.057 79.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.064 258.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.071 158.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.078 209.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.080 258.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.084 103.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.084 299.0
AlN (mp-661) <1 0 0> <1 1 0> 0.090 155.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.090 258.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.094 328.9
C (mp-48) <1 1 1> <1 0 0> 0.094 269.1
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.102 283.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.104 149.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.105 149.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.105 328.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.124 254.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.128 358.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.129 239.2
GaN (mp-804) <1 1 0> <1 1 0> 0.139 258.9
C (mp-48) <0 0 1> <1 0 0> 0.143 239.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.144 258.9
CdS (mp-672) <0 0 1> <0 0 1> 0.149 316.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.162 316.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.162 328.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.166 119.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.184 89.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.190 209.3
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.190 310.7
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.195 258.9
Ni (mp-23) <1 0 0> <1 0 0> 0.198 149.5
CdS (mp-672) <1 0 1> <1 1 0> 0.203 258.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.209 269.1
CdS (mp-672) <1 1 0> <1 0 1> 0.226 254.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.229 299.0
BN (mp-984) <1 1 0> <1 0 0> 0.231 299.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.232 299.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.237 158.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.243 158.4
Ni (mp-23) <1 1 0> <1 1 1> 0.249 189.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
214 73 80 -8 -0 0
73 214 80 8 0 0
80 80 219 0 -0 0
-8 8 0 46 0 0
-0 0 -0 0 46 -8
0 0 0 0 -8 71
Compliance Tensor Sij (10-12Pa-1)
5.8 -1.4 -1.6 1.3 0 0
-1.4 5.8 -1.6 -1.3 0 0
-1.6 -1.6 5.8 0 0 0
1.3 -1.3 0 22.3 0 0
0 0 0 0 22.3 2.5
0 0 0 0 2.5 14.5
Shear Modulus GV
60 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: S Ni_pv
Final Energy/Atom
-5.3119 eV
Corrected Energy
-33.8617 eV
-33.8617 eV = -31.8714 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29312
  • 646339
  • 151599
  • 151600
  • 151601
  • 151602
  • 40053
  • 40054
  • 52345
  • 654938
  • 646366

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)