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-3.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.791 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 MauguinPmma [51] |
Hall-P 2a 2a |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 197.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 329.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 197.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 329.9 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 209.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 209.0 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 123.6 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 104.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 329.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 197.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 329.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 104.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 209.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 329.9 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 209.0 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 147.6 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 329.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 329.9 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 132.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 329.9 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 329.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 329.9 |
| CdTe (mp-406) | <1 1 1> | <1 0 1> | 147.6 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 329.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 329.9 |
| C (mp-66) | <1 0 0> | <0 0 1> | 329.9 |
| C (mp-66) | <1 1 0> | <0 0 1> | 329.9 |
| LaF3 (mp-905) | <1 0 0> | <0 1 0> | 104.5 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 104.5 |
| InSb (mp-20012) | <1 1 1> | <1 0 1> | 147.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 263.9 |
| Ni (mp-23) | <1 0 0> | <0 1 1> | 123.6 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 209.0 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 263.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 329.9 |
| C (mp-48) | <1 0 1> | <1 1 1> | 180.8 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 329.9 |
| C (mp-48) | <0 0 1> | <0 0 1> | 329.9 |
| C (mp-48) | <1 0 0> | <0 0 1> | 132.0 |
| ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 247.2 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 329.9 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 329.9 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 147.6 |
| CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 197.9 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 132.0 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 132.0 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 263.9 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 329.9 |
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 |
|---|---|---|---|
| TcH4NO4 (mp-23925) | 0.6424 | 0.027 | 4 |
| CsZnPO4 (mp-18673) | 0.5406 | 0.014 | 4 |
| CsBePO4 (mp-15395) | 0.4793 | 0.000 | 4 |
| ReH4NO4 (mp-24128) | 0.6303 | 0.000 | 4 |
| CsAlSiO4 (mp-561457) | 0.6261 | 0.000 | 4 |
| SiO2 (mp-600055) | 0.2685 | 0.013 | 2 |
| SiO2 (mp-558326) | 0.2578 | 0.011 | 2 |
| SiO2 (mp-558025) | 0.2634 | 0.012 | 2 |
| SiO2 (mp-558351) | 0.2433 | 0.013 | 2 |
| SiO2 (mp-600007) | 0.2535 | 0.013 | 2 |
| AlPO4 (mp-557362) | 0.3011 | 0.009 | 3 |
| AlPO4 (mp-557842) | 0.3497 | 0.011 | 3 |
| AlPO4 (mp-558056) | 0.3420 | 0.010 | 3 |
| AlPO4 (mp-667363) | 0.3092 | 0.012 | 3 |
| AlPO4 (mp-1019510) | 0.3512 | 0.010 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.8995 eV |
Corrected Energy-401.6513 eV
-401.6513 eV = -379.1780 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)