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-2.855 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.423 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap2.739 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 199.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 276.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 119.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 276.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 145.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 136.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 171.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 350.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 113.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 264.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 137.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 156.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 221.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 170.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 147.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 156.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 92.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 119.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 195.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.4 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 255.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 331.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 171.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 210.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 199.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 290.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 147.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.7 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 102.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 129.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 188.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 313.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 129.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 184.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 199.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 279.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 156.0 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 301.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 170.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 195.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 221.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.4 |
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 |
---|---|---|---|
CuPO3 (mp-772192) | 0.7456 | 0.073 | 3 |
MnPO4 (mp-694547) | 0.7357 | 0.085 | 3 |
VBO4 (mp-771386) | 0.7407 | 0.068 | 3 |
Si2SbO6 (mvc-6896) | 0.7380 | 0.191 | 3 |
BaGa2(SiO4)2 (mp-6759) | 0.6850 | 0.000 | 4 |
BaAl2(SiO4)2 (mp-17979) | 0.6896 | 0.002 | 4 |
LiCu(PO3)3 (mp-758147) | 0.7202 | 0.061 | 4 |
Al2Cd(Si5O12)2 (mp-686541) | 0.7133 | 0.050 | 4 |
Rb2CdSi5O12 (mp-15125) | 0.7129 | 0.000 | 4 |
CrN2 (mp-1096896) | 0.6510 | 0.577 | 2 |
SiO2 (mp-556588) | 0.5950 | 0.303 | 2 |
SiO2 (mp-558931) | 0.6462 | 0.263 | 2 |
CrN2 (mp-1015567) | 0.2951 | 0.609 | 2 |
CrN2 (mp-1096889) | 0.6414 | 0.580 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.7072 | 0.009 | 5 |
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-7.4929 eV |
Corrected Energy-95.5329 eV
-95.5329 eV = -89.9146 eV (uncorrected energy) - 5.6183 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)