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-2.749 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.529 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap1.755 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/nbm [125] |
HallP 4 2 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 270.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 162.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 306.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 270.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 108.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 306.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 324.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 306.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 270.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 324.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 108.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 270.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 270.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 324.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 108.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 270.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 270.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 153.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 162.4 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 229.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 76.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 229.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 306.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 108.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 153.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 153.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 216.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 270.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 162.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 306.2 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 229.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 216.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 153.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 324.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 216.5 |
Si (mp-149) | <1 1 0> | <1 0 0> | 162.4 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 306.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 216.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 153.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 216.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 229.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 306.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 216.5 |
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 |
---|---|---|---|
As3HO6 (mp-626378) | 0.7459 | 0.000 | 3 |
LiCu(PO3)3 (mp-758147) | 0.7456 | 0.061 | 4 |
SiO2 (mp-561301) | 0.5232 | 0.493 | 2 |
SiO2 (mp-560836) | 0.6449 | 0.223 | 2 |
SiO2 (mp-556588) | 0.6374 | 0.303 | 2 |
CeSe2 (mp-1080865) | 0.5337 | 0.526 | 2 |
CeSe2 (mp-1080354) | 0.5631 | 0.535 | 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-7.3873 eV |
Corrected Energy-377.0623 eV
-377.0623 eV = -354.5891 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)