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-3.038 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.240 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap4.050 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 MauguinP31c [163] |
Hall-P 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 250.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 250.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 313.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 297.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 187.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 259.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 187.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 297.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 216.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 297.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 216.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 313.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 250.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 297.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 187.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 250.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 125.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 238.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 297.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 313.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 250.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 238.2 |
C (mp-66) | <1 0 0> | <1 1 0> | 216.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 297.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 238.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 250.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 238.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 297.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 178.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 108.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 187.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 250.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 59.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
243 | 77 | 74 | 0 | -8 | 0 |
77 | 243 | 74 | 0 | 8 | 0 |
74 | 74 | 286 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 8 |
-8 | 8 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 8 | 0 | 83 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1.3 | -0.9 | 0.0 | 0.9 | 0.0 |
-1.3 | 4.8 | -0.9 | -0.0 | -0.9 | 0.0 |
-0.9 | -0.9 | 4.0 | -0.0 | -0.0 | -0.0 |
0.0 | -0.0 | -0.0 | 19.2 | 0.0 | -1.9 |
0.9 | -0.9 | -0.0 | 0.0 | 19.2 | 0.0 |
0.0 | 0.0 | -0.0 | -1.9 | 0.0 | 12.2 |
Shear Modulus GV74 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR135 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VBO4 (mp-771386) | 0.5384 | 0.068 | 3 |
CuPO3 (mp-772255) | 0.6410 | 0.012 | 3 |
AlPO4 (mp-5440) | 0.6204 | 0.012 | 3 |
AlPO4 (mp-560815) | 0.5755 | 0.030 | 3 |
Be(PO3)2 (mp-560521) | 0.6178 | 0.003 | 3 |
RbAlSiO4 (mp-6434) | 0.4697 | 0.000 | 4 |
CsLiCrO4 (mp-615884) | 0.4966 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.5147 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.4680 | 0.000 | 4 |
Na2Be(SiO3)2 (mp-560438) | 0.5184 | 0.050 | 4 |
Si2O5 (mp-862998) | 0.4234 | 0.593 | 2 |
SiO2 (mp-561291) | 0.4692 | 0.146 | 2 |
SiO2 (mp-556588) | 0.4284 | 0.303 | 2 |
CeSe2 (mp-1080373) | 0.2298 | 0.509 | 2 |
CrN2 (mp-1096888) | 0.4363 | 0.435 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.7412 | 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-7.6760 eV |
Corrected Energy-293.1900 eV
-293.1900 eV = -276.3350 eV (uncorrected energy) - 16.8550 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)