Final Magnetic Moment0.116 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.623 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density5.52 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 275.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 275.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 159.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 275.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 275.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 275.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 91.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 91.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 183.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 275.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 275.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 159.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 275.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 91.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 275.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 275.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 275.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 91.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 275.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 184.0 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 159.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 275.7 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 184.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 275.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaZrCuSe3 (mp-505172) | 0.6857 | 0.000 | 4 |
NaZrCuTe3 (mp-505173) | 0.6805 | 0.000 | 4 |
NaHfCuSe3 (mp-505448) | 0.6876 | 0.000 | 4 |
Cr7Se8 (mp-696673) | 0.5689 | 0.065 | 2 |
Ni19Se20 (mp-685124) | 0.5325 | 0.043 | 2 |
Ni9S10 (mp-767469) | 0.3182 | 0.089 | 2 |
Fe7Se8 (mp-540702) | 0.5442 | 0.154 | 2 |
Fe7S8 (mp-685128) | 0.5916 | 0.177 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-5.2167 eV |
Corrected Energy-194.5271 eV
-194.5271 eV = -182.5848 eV (uncorrected energy) - 11.9423 eV (MP Anion Correction)
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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)