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-3.261 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density1.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.560 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 MauguinP42/ncm [138] |
HallP 4n 2ab 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cs2Al2P2O9 (mp-560387) | 0.6473 | 0.000 | 4 |
| CsLiSO4 (mp-6726) | 0.6043 | 0.000 | 4 |
| CsFeSiO4 (mp-644325) | 0.6251 | 0.000 | 4 |
| CsBePO4 (mp-15395) | 0.6313 | 0.000 | 4 |
| H4NClO4 (mp-706586) | 0.6050 | 0.349 | 4 |
| SiO2 (mp-615993) | 0.2659 | 0.016 | 2 |
| SiO2 (mp-644923) | 0.2226 | 0.016 | 2 |
| SiO2 (mp-600078) | 0.2648 | 0.024 | 2 |
| SiO2 (mp-667377) | 0.2173 | 0.013 | 2 |
| SiO2 (mp-639733) | 0.2689 | 0.018 | 2 |
| AlPO4 (mp-5440) | 0.3788 | 0.012 | 3 |
| FePO4 (mp-540320) | 0.3686 | 0.004 | 3 |
| CoPO4 (mp-540391) | 0.3756 | 0.007 | 3 |
| AlPO4 (mp-667310) | 0.3704 | 0.022 | 3 |
| AlPO4 (mp-1019510) | 0.4113 | 0.010 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.8917 eV |
Corrected Energy-1504.7807 eV
-1504.7807 eV = -1420.5059 eV (uncorrected energy) - 84.2748 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)