Final Magnetic Moment0.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.355 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. |
Density1.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 + O2 |
Band Gap2.085 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 MauguinP6/mcc [192] |
Hall-P 6 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 168.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 168.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 240.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 168.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 168.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 120.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 168.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 240.2 |
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 |
---|---|---|---|
AlPO4 (mp-5859) | 0.4576 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.4659 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.4786 | 0.011 | 3 |
Si4BiO10 (mvc-8520) | 0.4539 | 0.143 | 3 |
AlPO4 (mp-675254) | 0.4939 | 0.012 | 3 |
SiO2 (mp-15078) | 0.5711 | 0.012 | 2 |
CrN2 (mp-1096966) | 0.5697 | 0.366 | 2 |
CrN2 (mp-1096922) | 0.5720 | 0.370 | 2 |
CrN2 (mp-1096911) | 0.5739 | 0.362 | 2 |
CrN2 (mp-1096957) | 0.5600 | 0.345 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.7486 eV |
Corrected Energy-596.4859 eV
-596.4859 eV = -588.8949 eV (uncorrected energy) - 7.5910 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)