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 OrderingNM |
Formation Energy / Atom-3.265 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.607 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 305.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 209.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 284.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 243.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 285.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 285.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 189.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 189.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 76.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 228.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 243.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 228.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 104.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 305.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 214.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 228.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 228.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.7 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 121.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 285.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 284.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 142.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 189.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 189.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 142.9 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 237.3 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 243.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 214.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 152.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 228.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 285.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 214.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 285.7 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 209.0 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 104.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 214.3 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 189.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 228.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 209.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 214.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 214.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 305.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 189.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 94.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 152.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 142.9 |
Si (mp-149) | <1 1 0> | <0 1 1> | 209.0 |
Si (mp-149) | <1 1 1> | <0 1 1> | 104.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5859) | 0.4174 | 0.011 | 3 |
AlPO4 (mp-557362) | 0.4198 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.4357 | 0.011 | 3 |
AlPO4 (mp-667363) | 0.4345 | 0.014 | 3 |
AlPO4 (mp-1019510) | 0.4206 | 0.010 | 3 |
CsBePO4 (mp-15395) | 0.6396 | 0.000 | 4 |
SiO2 (mp-639695) | 0.1351 | 0.016 | 2 |
SiO2 (mp-558351) | 0.1874 | 0.013 | 2 |
SiO2 (mp-662706) | 0.2042 | 0.009 | 2 |
SiO2 (mp-560998) | 0.1564 | 0.011 | 2 |
SiO2 (mp-532105) | 0.2015 | 0.012 | 2 |
Explore more synthesis descriptions for materials of composition SiO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.9033 eV |
Corrected Energy-301.3741 eV
-301.3741 eV = -284.5191 eV (uncorrected energy) - 16.8550 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)