Final Magnetic Moment3.995 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.944 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.341 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. |
Density1.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap1.064 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| Ag (mp-124) | <1 0 0> | <0 1 0> | 277.9 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 277.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 194.6 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 194.6 |
| YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 277.9 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 194.6 |
| ZnO (mp-2133) | <1 0 1> | <0 1 0> | 277.9 |
| Ni (mp-23) | <1 1 1> | <0 1 0> | 277.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 185.2 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 194.6 |
| Au (mp-81) | <1 0 0> | <0 1 0> | 277.9 |
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 |
|---|---|---|---|
| CsLiSO4 (mp-6726) | 0.6987 | 0.000 | 4 |
| BaBeSiO4 (mp-550751) | 0.6452 | 0.000 | 4 |
| ReH4NO4 (mp-24128) | 0.6987 | 0.000 | 4 |
| KAlSi3O8 (mp-697670) | 0.6916 | 0.000 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.5822 | 0.000 | 4 |
| SiO2 (mp-600071) | 0.5639 | 0.014 | 2 |
| SiO2 (mp-667448) | 0.5055 | 0.237 | 2 |
| SiO2 (mp-639558) | 0.4622 | 0.019 | 2 |
| SiO2 (mp-600054) | 0.5175 | 0.017 | 2 |
| SiO2 (mp-600080) | 0.5702 | 0.021 | 2 |
| AlPO4 (mp-1019511) | 0.6180 | 0.025 | 3 |
| AlPO4 (mp-557757) | 0.6148 | 0.015 | 3 |
| AlPO4 (mp-683883) | 0.6473 | 0.016 | 3 |
| AlPO4 (mp-707977) | 0.6573 | 0.010 | 3 |
| AlPO4 (mp-1019510) | 0.6259 | 0.010 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: O Si |
Final Energy/Atom-7.5744 eV |
Corrected Energy-386.0439 eV
-386.0439 eV = -363.5706 eV (uncorrected energy) - 22.4733 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)