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-3.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density1.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.554 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 164.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 124.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 124.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 164.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 124.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 249.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 249.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 249.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 124.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 164.4 |
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) | 0.5255 | 0.027 | 4 |
CsZnPO4 (mp-18673) | 0.5804 | 0.014 | 4 |
CsBePO4 (mp-15395) | 0.5807 | 0.000 | 4 |
ReH4NO4 (mp-24128) | 0.5669 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.6219 | 0.000 | 4 |
SiO2 (mp-18280) | 0.1967 | 0.008 | 2 |
SiO2 (mp-554258) | 0.2328 | 0.009 | 2 |
SiO2 (mp-558947) | 0.1556 | 0.009 | 2 |
SiO2 (mp-559360) | 0.1947 | 0.009 | 2 |
SiO2 (mp-560941) | 0.2276 | 0.011 | 2 |
Ti(SiO3)2 (mvc-6739) | 0.3398 | 0.048 | 3 |
AlPO4 (mp-554273) | 0.3188 | 0.012 | 3 |
AlPO4 (mp-557915) | 0.3429 | 0.007 | 3 |
AlPO4 (mp-561027) | 0.2672 | 0.012 | 3 |
AlPO4 (mp-707977) | 0.2907 | 0.010 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.9041 eV |
Corrected Energy-602.8053 eV
-602.8053 eV = -569.0954 eV (uncorrected energy) - 33.7099 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)