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-3.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.830 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 296.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 157.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 222.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 222.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 148.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 296.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 209.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 222.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 272.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 314.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 262.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 262.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 222.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 222.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 272.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 262.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 222.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 272.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 148.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 296.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 209.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 148.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 262.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 262.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 222.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 222.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 314.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 209.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 262.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 222.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 222.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 90.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 272.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 262.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 262.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 157.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 272.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 272.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 209.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 222.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 262.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 262.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 6 | 6 | 0 | 0 | 0 |
6 | 62 | 6 | 0 | 0 | 0 |
6 | 6 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.3 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 16.3 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 16.3 | 0 | 0 | 0 |
0 | 0 | 0 | 30.4 | 0 | 0 |
0 | 0 | 0 | 0 | 30.4 | 0 |
0 | 0 | 0 | 0 | 0 | 30.4 |
Shear Modulus GV31 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.06 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.05264 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05264 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05264 |
Piezoelectric Modulus ‖eij‖max0.05264 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.18 | 0.00 | 0.00 |
0.00 | 2.18 | 0.00 |
0.00 | 0.00 | 2.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.94 | 0.00 | 0.00 |
0.00 | 3.94 | 0.00 |
0.00 | 0.00 | 3.94 |
Polycrystalline dielectric constant
εpoly∞
2.18
|
Polycrystalline dielectric constant
εpoly
3.94
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.3646 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3307 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.3579 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.3686 | 0.011 | 3 |
AlPO4 (mp-675254) | 0.4103 | 0.012 | 3 |
CsAlSiO4 (mp-561457) | 0.7073 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6115 | 0.000 | 4 |
SiO2 (mp-559091) | 0.1698 | 0.004 | 2 |
SiO2 (mp-542814) | 0.1454 | 0.004 | 2 |
SiO2 (mp-556454) | 0.1642 | 0.008 | 2 |
SiO2 (mp-555235) | 0.1276 | 0.003 | 2 |
CrN2 (mp-1096909) | 0.1535 | 0.361 | 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-7.9113 eV |
Corrected Energy-201.1082 eV
-201.1082 eV = -189.8716 eV (uncorrected energy) - 11.2366 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)