Final Magnetic Moment0.000 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-3.272 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density1.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.803 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
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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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 174.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 174.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 174.5 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 174.5 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 174.5 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 174.5 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 174.5 |
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 |
|---|---|---|---|
| TcH4NO4 (mp-23925) | 0.5372 | 0.027 | 4 |
| CsZnPO4 (mp-18673) | 0.6401 | 0.014 | 4 |
| ReH4NO4 (mp-24128) | 0.5904 | 0.000 | 4 |
| H4INO4 (mp-24087) | 0.6414 | 0.301 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.6116 | 0.000 | 4 |
| SiO2 (mp-17909) | 0.1985 | 0.012 | 2 |
| SiO2 (mp-600032) | 0.1823 | 0.013 | 2 |
| SiO2 (mp-639724) | 0.1841 | 0.011 | 2 |
| SiO2 (mp-600098) | 0.1865 | 0.011 | 2 |
| BeF2 (mp-559400) | 0.1713 | 0.002 | 2 |
| AlPO4 (mp-541338) | 0.1935 | 0.010 | 3 |
| AlPO4 (mp-554185) | 0.2870 | 0.014 | 3 |
| AlPO4 (mp-555941) | 0.2331 | 0.011 | 3 |
| AlPO4 (mp-559145) | 0.1998 | 0.011 | 3 |
| AlPO4 (mp-561027) | 0.2758 | 0.012 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.9023 eV |
Corrected Energy-1205.3466 eV
-1205.3466 eV = -1137.9268 eV (uncorrected energy) - 67.4198 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)