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-3.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.594 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 MauguinFddd [70] |
HallF 2 2 1d |
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> | 181.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 282.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 317.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 226.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 226.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 167.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 181.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 212.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 212.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 226.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 212.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 135.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 212.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 317.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 251.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 317.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 212.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 158.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 251.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 317.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 317.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 141.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 90.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 226.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 158.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 212.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 84.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 181.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 167.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 226.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 226.5 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 212.0 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 251.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 181.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 181.2 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 167.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 226.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 212.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 226.5 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 212.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 158.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 317.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 181.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 181.2 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 251.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 212.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
196 | 113 | 84 | 0 | 0 | 0 |
113 | 180 | 114 | 0 | 0 | 0 |
84 | 114 | 201 | 0 | 0 | 0 |
0 | 0 | 0 | 103 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -4.6 | -0.8 | 0.0 | -0.0 | -0.0 |
-4.6 | 11.2 | -4.4 | -0.0 | 0.0 | -0.0 |
-0.8 | -4.4 | 7.8 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 9.7 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 18.2 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 22.7 |
Shear Modulus GV58 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.5463 | 0.003 | 3 |
AlPO4 (mp-558056) | 0.5188 | 0.011 | 3 |
AlPO4 (mp-560815) | 0.4807 | 0.030 | 3 |
AlPO4 (mp-1019510) | 0.5223 | 0.010 | 3 |
CoPO4 (mp-694829) | 0.5454 | 0.196 | 3 |
RbAlSiO4 (mp-6434) | 0.6089 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.4772 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.5809 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.6348 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5828 | 0.000 | 4 |
SiO2 (mp-557930) | 0.2361 | 0.032 | 2 |
CeSe2 (mp-1080256) | 0.2504 | 0.516 | 2 |
CeSe2 (mp-1080273) | 0.0590 | 0.518 | 2 |
CeSe2 (mp-1080344) | 0.1669 | 0.507 | 2 |
SiO2 (mp-557465) | 0.1541 | 0.019 | 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-7.8982 eV |
Corrected Energy-100.3967 eV
-100.3967 eV = -94.7784 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)