Final Magnetic Moment0.004 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-0.225 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.474 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. |
Density4.42 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 229.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 280.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 320.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 224.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 275.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 224.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 224.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 259.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 56.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 56.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 226.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 320.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 259.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 162.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 259.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 229.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 91.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 137.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 183.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 291.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 275.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 91.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 162.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 162.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 224.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 324.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 224.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 45.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 226.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 324.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 162.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 32.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 45.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 291.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 224.6 |
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 |
---|---|---|---|
HfNiPb (mp-961732) | 0.0040 | 0.833 | 3 |
HfNiSn (mp-636297) | 0.0033 | 0.884 | 3 |
MnTePd (mp-622980) | 0.0047 | 0.238 | 3 |
CeBiPd (mp-604453) | 0.0047 | 0.000 | 3 |
CsRbN (mp-1009541) | 0.0037 | 0.828 | 3 |
ZrO2 (mp-1565) | 0.0040 | 0.069 | 2 |
BaCl2 (mp-568662) | 0.0047 | 0.000 | 2 |
CeH2 (mp-505569) | 0.0047 | 0.000 | 2 |
EuF2 (mp-504731) | 0.0047 | 0.000 | 2 |
Mg2Si (mp-1367) | 0.0047 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-4.4673 eV |
Corrected Energy-14.7289 eV
-14.7289 eV = -13.4020 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)