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-3.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density1.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.500 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%)
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> | <0 0 1> | 315.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 180.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 315.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 100.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 225.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 315.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 201.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 180.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 90.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 213.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 290.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 45.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 106.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 100.7 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 100.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 135.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 180.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 106.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 315.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 270.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 213.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 315.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 135.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 100.7 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 225.2 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 225.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 180.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 225.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 100.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 180.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 270.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 213.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 315.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 193.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 106.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 315.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 225.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 270.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 135.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 225.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 225.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 106.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 225.2 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 100.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 225.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 225.2 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.84 | 0.00 | 0.00 |
0.00 | 1.83 | 0.00 |
0.00 | 0.00 | 1.88 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.91 | 0.00 | 0.00 |
0.00 | 2.90 | 0.00 |
0.00 | 0.00 | 3.19 |
Polycrystalline dielectric constant
εpoly∞
1.85
|
Polycrystalline dielectric constant
εpoly
3.00
|
Refractive Index n1.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.4283 | 0.003 | 3 |
AlPO4 (mp-557362) | 0.4045 | 0.010 | 3 |
AlPO4 (mp-557842) | 0.4250 | 0.011 | 3 |
AlPO4 (mp-558056) | 0.3871 | 0.011 | 3 |
AlPO4 (mp-1019510) | 0.3909 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.6989 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6608 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.7048 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5702 | 0.000 | 4 |
SiO2 (mp-639705) | 0.0615 | 0.025 | 2 |
SiO2 (mp-600031) | 0.1748 | 0.011 | 2 |
SiO2 (mp-639506) | 0.1905 | 0.013 | 2 |
SiO2 (mp-600001) | 0.1030 | 0.025 | 2 |
SiO2 (mp-560920) | 0.2151 | 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-7.8909 eV |
Corrected Energy-250.7738 eV
-250.7738 eV = -236.7280 eV (uncorrected energy) - 14.0458 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)