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-0.684 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiS2 |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 217.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 163.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 188.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 54.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 54.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 177.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 217.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 220.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 251.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 345.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 345.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 157.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 217.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 220.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 157.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 54.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 31.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 220.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 311.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 157.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 266.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 282.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 188.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 94.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 177.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 163.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 217.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 311.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 31.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 44.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 94.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 31.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 282.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 282.9 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 222.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 222.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 251.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 157.1 |
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 |
---|---|---|---|
FeCu3S8 (mp-685605) | 0.2548 | 0.019 | 3 |
NiAsS (mp-3830) | 0.3657 | 0.000 | 3 |
NiPS (mp-505820) | 0.2227 | 0.000 | 3 |
AsPdS (mp-10848) | 0.1510 | 0.000 | 3 |
AsPdSe (mp-10849) | 0.3084 | 0.000 | 3 |
Li2Co3SnO8 (mp-765424) | 0.6319 | 0.203 | 4 |
LiCrSiO4 (mp-765908) | 0.6601 | 0.054 | 4 |
LiVSiO4 (mp-761613) | 0.6691 | 0.066 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.6701 | 0.044 | 4 |
CuAsPtS2 (mp-1078511) | 0.6098 | 0.000 | 4 |
P2Pt (mp-730) | 0.1035 | 0.000 | 2 |
RhS2 (mp-22555) | 0.0731 | 0.000 | 2 |
SiP2 (mp-21065) | 0.0684 | 0.015 | 2 |
NiS2 (mp-557096) | 0.1120 | 0.015 | 2 |
CdSe2 (mp-1095493) | 0.1332 | 0.080 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-4.9260 eV |
Corrected Energy-64.4198 eV
-64.4198 eV = -59.1121 eV (uncorrected energy) - 5.3077 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)