Final Magnetic Moment0.002 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-0.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.192 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. |
Density3.82 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 331.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 212.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 278.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 175.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 176.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 196.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 165.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 206.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 144.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 361.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 183.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 176.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 331.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 185.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 318.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 147.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 176.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 176.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 176.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 212.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 289.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 134.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 185.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 176.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 106.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 257.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 134.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 310.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.8 |
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 |
---|---|---|---|
TmBiO3 (mp-755216) | 0.6377 | 0.054 | 3 |
YbTiO3 (mp-753164) | 0.6245 | 0.051 | 3 |
ErBiO3 (mp-754636) | 0.6364 | 0.052 | 3 |
HoBiO3 (mp-754300) | 0.6377 | 0.050 | 3 |
YBiO3 (mp-754152) | 0.6248 | 0.048 | 3 |
FeS2 (mp-615366) | 0.6543 | 0.504 | 2 |
Ce2O3 (mp-542313) | 0.6654 | 0.000 | 2 |
FeS2 (mp-850035) | 0.6028 | 0.504 | 2 |
Ca3N2 (mp-568293) | 0.6642 | 0.032 | 2 |
FeS2 (mp-850009) | 0.6354 | 0.503 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-4.7493 eV |
Corrected Energy-31.1496 eV
-31.1496 eV = -28.4958 eV (uncorrected energy) - 2.6538 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)