Final Magnetic Moment0.001 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-3.265 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.875 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 242.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.2 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 105.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 105.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 210.2 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 105.1 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 105.1 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 210.2 |
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 |
|---|---|---|---|
| CsBeAsO4 (mp-9113) | 0.4658 | 0.000 | 4 |
| LiB(SO4)2 (mp-1020106) | 0.4726 | 0.000 | 4 |
| H4INO4 (mp-24087) | 0.5630 | 0.301 | 4 |
| KAlSi3O8 (mp-697670) | 0.4795 | 0.000 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.4518 | 0.000 | 4 |
| SiO2 (mp-600059) | 0.3089 | 0.013 | 2 |
| SiO2 (mp-600076) | 0.2587 | 0.029 | 2 |
| SiO2 (mp-560203) | 0.3337 | 0.044 | 2 |
| SiO2 (mp-556553) | 0.3370 | 0.095 | 2 |
| SiO2 (mp-600006) | 0.3128 | 0.033 | 2 |
| Co(SiO3)2 (mvc-7082) | 0.3235 | 0.153 | 3 |
| AlPO4 (mp-1019511) | 0.3193 | 0.025 | 3 |
| FePO4 (mp-504149) | 0.3045 | 0.001 | 3 |
| AlPO4 (mp-557757) | 0.3080 | 0.015 | 3 |
| AlPO4 (mp-683883) | 0.1532 | 0.016 | 3 |
| KBaAl3Si5O16 (mp-677121) | 0.7036 | 0.011 | 5 |
| CsZnB(PO4)2 (mp-560244) | 0.7154 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.8958 eV |
Corrected Energy-802.9458 eV
-802.9458 eV = -757.9992 eV (uncorrected energy) - 44.9466 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)