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-3.263 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density1.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.722 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/mmc [131] |
Hall-P 4c 2 |
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%)
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CsLiSO4 (mp-6726) | 0.5833 | 0.000 | 4 |
| CsZnPO4 (mp-18673) | 0.5325 | 0.014 | 4 |
| CsBePO4 (mp-15395) | 0.6066 | 0.000 | 4 |
| LiCu(PO3)2 (mp-25975) | 0.5956 | 0.043 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.5104 | 0.000 | 4 |
| CrN2 (mp-1016048) | 0.2813 | 0.335 | 2 |
| SiO2 (mp-557894) | 0.2015 | 0.016 | 2 |
| SiO2 (mp-600054) | 0.1866 | 0.017 | 2 |
| SiO2 (mp-554755) | 0.2446 | 0.018 | 2 |
| SiO2 (mp-560064) | 0.2692 | 0.014 | 2 |
| AlPO4 (mp-557362) | 0.4108 | 0.009 | 3 |
| AlPO4 (mp-554273) | 0.4120 | 0.012 | 3 |
| AlPO4 (mp-667363) | 0.3834 | 0.012 | 3 |
| AlPO4 (mp-683883) | 0.4075 | 0.016 | 3 |
| AlPO4 (mp-1019510) | 0.3755 | 0.010 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points1 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.8938 eV |
Corrected Energy-1605.5090 eV
-1605.5090 eV = -1515.6158 eV (uncorrected energy) - 89.8931 eV (MP Anion Correction)
|
|
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)