Final Magnetic Moment0.014 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-0.153 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.377 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. |
Density7.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3S2 + Ni |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 120.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 106.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 221.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 272.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 178.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 238.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 280.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 188.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 96.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 295.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 229.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 280.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 336.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 337.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 280.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 144.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 105.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 205.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 280.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 73.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 105.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 120.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 168.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 265.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 287.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.2 |
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 |
---|---|---|---|
TiS2 (mp-1008682) | 0.5118 | 0.444 | 2 |
Mg2Rh (mp-12693) | 0.4249 | 0.000 | 2 |
Li2Tl (mp-1077191) | 0.5909 | 0.000 | 2 |
Sr2Mg (mp-1094281) | 0.6329 | 0.022 | 2 |
Li7Sn3 (mp-30768) | 0.6157 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-5.1639 eV |
Corrected Energy-16.1552 eV
-16.1552 eV = -15.4917 eV (uncorrected energy) - 0.6635 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)