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 OrderingNon-magnetic |
Formation Energy / Atom-0.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.273 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuS |
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 |
sign indicates spin ↑ ↓
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 206.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 228.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 103.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 144.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 319.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 322.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 227.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 114.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 165.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 322.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 183.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 286.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 330.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 165.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 259.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 273.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 82.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 286.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 205.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 183.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.6 |
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 |
---|---|---|---|
Na3Ni2SbO6 (mp-971678) | 0.5340 | 0.000 | 4 |
K3NaFeCl6 (mp-752477) | 0.5286 | 0.060 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5229 | 0.093 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5419 | 0.071 | 4 |
Li8Cr(FeO4)3 (mp-767681) | 0.5452 | 0.099 | 4 |
PtPb (mp-21380) | 0.1242 | 0.157 | 2 |
TiSb (mp-569640) | 0.1224 | 0.290 | 2 |
ScC (mp-999203) | 0.1233 | 0.597 | 2 |
TiH (mp-998969) | 0.1245 | 0.224 | 2 |
CuS (mp-850121) | 0.0241 | 0.286 | 2 |
CdInS2 (mp-20519) | 0.1427 | 0.190 | 3 |
LiZrSe2 (mp-1001615) | 0.1357 | 0.000 | 3 |
CrWN2 (mp-15226) | 0.1632 | 0.059 | 3 |
LiSnS2 (mp-27683) | 0.1691 | 0.080 | 3 |
LiRuO2 (mp-28254) | 0.1500 | 0.101 | 3 |
Xe (mp-979286) | 0.5547 | 0.006 | 1 |
Bi (mp-567379) | 0.6781 | 0.047 | 1 |
Sb (mp-632286) | 0.6774 | 0.062 | 1 |
Na (mp-999501) | 0.1251 | 0.129 | 1 |
Te (mp-570459) | 0.7439 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv S |
Final Energy/Atom-4.0383 eV |
Corrected Energy-52.4404 eV
-52.4404 eV = -48.4597 eV (uncorrected energy) - 3.9808 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)