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-3.274 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.511 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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> | <0 0 1> | 129.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 136.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 215.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 344.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 301.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 86.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 143.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 301.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 344.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 344.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 301.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 344.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 344.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 215.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 301.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 129.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 129.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 143.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 301.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 301.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 344.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 344.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 344.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 136.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 129.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 215.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 344.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 344.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 258.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 143.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 301.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 215.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 215.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 301.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 344.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 258.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 301.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 129.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 129.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 172.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 344.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 344.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 129.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.3478 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3239 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.3409 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.3429 | 0.011 | 3 |
AlPO4 (mp-675254) | 0.3771 | 0.012 | 3 |
CsAlSiO4 (mp-561457) | 0.6719 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5626 | 0.000 | 4 |
SiO2 (mp-15078) | 0.1302 | 0.012 | 2 |
CrN2 (mp-1096966) | 0.1413 | 0.366 | 2 |
CrN2 (mp-1096922) | 0.1197 | 0.370 | 2 |
SiO2 (mp-555235) | 0.0985 | 0.003 | 2 |
CrN2 (mp-1096911) | 0.1440 | 0.362 | 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-7.9118 eV |
Corrected Energy-603.3631 eV
-603.3631 eV = -569.6532 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
|
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)