Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 eVThe 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi9S8 + Ni3S4 |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV22 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy2.83 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi9S10 (mp-676685) | 0.4092 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.3280 | 0.102 | 3 |
LiNiS2 (mp-754727) | 0.6973 | 0.091 | 3 |
TmAgTe2 (mp-12953) | 0.4527 | 0.016 | 3 |
GdAgSe2 (mp-1097028) | 0.5278 | 0.013 | 3 |
MnAs (mp-610) | 0.0123 | 0.187 | 2 |
RhSe (mp-900) | 0.0124 | 0.109 | 2 |
CrTe (mp-794) | 0.0780 | 0.839 | 2 |
NiS (mp-849069) | 0.0091 | 0.105 | 2 |
MnAs (mp-1063938) | 0.0213 | 0.187 | 2 |
Explore more synthesis descriptions for materials of composition NiS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-5.2273 eV |
Corrected Energy-22.2363 eV
-22.2363 eV = -20.9093 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)