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-2.706 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.571 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap4.464 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | <1 1 1> | 314.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 256.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 221.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 141.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 302.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 174.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 104.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 100.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 244.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 302.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 342.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 313.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 201.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 256.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 261.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 57.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 141.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 100.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 199.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 174.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 201.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 244.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 302.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 85.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 322.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 40.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 104.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 342.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 313.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 80.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 256.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 113.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 199.4 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 199.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 139.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 199.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 256.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 314.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 174.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
622 | 169 | 169 | 0 | 0 | 0 |
169 | 622 | 169 | 0 | 0 | 0 |
169 | 169 | 622 | 0 | 0 | 0 |
0 | 0 | 0 | 193 | 0 | 0 |
0 | 0 | 0 | 0 | 193 | 0 |
0 | 0 | 0 | 0 | 0 | 193 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.8 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 1.8 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 5.2 | 0 | 0 |
0 | 0 | 0 | 0 | 5.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5.2 |
Shear Modulus GV206 GPa |
Bulk Modulus KV320 GPa |
Shear Modulus GR205 GPa |
Bulk Modulus KR320 GPa |
Shear Modulus GVRH206 GPa |
Bulk Modulus KVRH320 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbInO4 (mp-9595) | 0.5907 | 0.000 | 3 |
TaGaO4 (mp-753378) | 0.5514 | 0.036 | 3 |
Hf3SnO8 (mp-761842) | 0.5532 | 0.026 | 3 |
ScNbO4 (mp-553961) | 0.5670 | 0.000 | 3 |
ScTaO4 (mp-558781) | 0.5714 | 0.000 | 3 |
LiV2OF5 (mp-765917) | 0.6761 | 0.211 | 4 |
LiFe2OF5 (mp-777198) | 0.6860 | 0.310 | 4 |
InCu(MoO4)2 (mp-618075) | 0.6558 | 0.037 | 4 |
AlV(WO4)2 (mvc-704) | 0.7038 | 0.014 | 4 |
YCr(WO4)2 (mvc-807) | 0.7035 | 0.059 | 4 |
PdF2 (mp-20284) | 0.0444 | 0.041 | 2 |
PtO2 (mp-1095224) | 0.1236 | 0.085 | 2 |
MgF2 (mp-1746) | 0.1859 | 0.066 | 2 |
GeO2 (mp-2633) | 0.0334 | 0.225 | 2 |
IrO2 (mp-1095353) | 0.1940 | 0.096 | 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-7.3449 eV |
Corrected Energy-93.7567 eV
-93.7567 eV = -88.1384 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)