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-3.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.196 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.503 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.006 | 168.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.013 | 161.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.016 | 71.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.021 | 143.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.022 | 35.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.030 | 145.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.046 | 319.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.047 | 91.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.049 | 91.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.049 | 225.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.050 | 250.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.058 | 250.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.062 | 228.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.070 | 35.8 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 0.071 | 136.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.076 | 102.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.078 | 71.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.086 | 17.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.089 | 79.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.101 | 228.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 0.109 | 192.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.117 | 96.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.134 | 217.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.136 | 148.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.136 | 262.2 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.144 | 161.3 |
GaTe (mp-542812) | <1 1 0> | <1 1 0> | 0.146 | 193.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.146 | 161.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.151 | 136.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.178 | 71.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.188 | 89.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.189 | 125.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.189 | 114.0 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.192 | 262.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.200 | 228.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.202 | 168.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.207 | 34.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.211 | 63.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.219 | 289.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.223 | 85.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.225 | 89.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.241 | 233.0 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.245 | 106.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.248 | 145.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.249 | 159.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 0.255 | 191.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.257 | 89.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 1> | 0.261 | 192.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.273 | 209.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 0.279 | 136.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
694 | 176 | 176 | 0 | 0 | 0 |
176 | 399 | 163 | 0 | 0 | 0 |
176 | 163 | 399 | 0 | 0 | 0 |
0 | 0 | 0 | 287 | 0 | 0 |
0 | 0 | 0 | 0 | 228 | 0 |
0 | 0 | 0 | 0 | 0 | 228 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.7 | -0.5 | -0.5 | 0 | 0.0 | -0.0 |
-0.5 | 3.2 | -1.1 | 0 | -0.0 | 0.0 |
-0.5 | -1.1 | 3.2 | 0 | 0.0 | 0.0 |
0 | 0 | 0 | 3.5 | 0 | 0 |
0.0 | -0.0 | 0.0 | 0 | 4.4 | -0.0 |
-0.0 | 0.0 | 0.0 | 0 | -0.0 | 4.4 |
Shear Modulus GV214 GPa |
Bulk Modulus KV280 GPa |
Shear Modulus GR193 GPa |
Bulk Modulus KR263 GPa |
Shear Modulus GVRH203 GPa |
Bulk Modulus KVRH272 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti5NbO12 (mp-758848) | 0.1241 | 0.033 | 3 |
TiVO4 (mp-690490) | 0.0857 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.1313 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.1170 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.1277 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.1815 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2011 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2234 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2088 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.1835 | 0.065 | 4 |
PbCl2 (mp-862871) | 0.0964 | 0.000 | 2 |
YbCl2 (mp-865716) | 0.0808 | 0.000 | 2 |
TiO2 (mp-2657) | 0.0605 | 0.037 | 2 |
TiO2 (mvc-6590) | 0.0599 | 0.037 | 2 |
RhCl2 (mp-867259) | 0.0842 | 0.192 | 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-7.7202 eV |
Corrected Energy-49.1304 eV
-49.1304 eV = -46.3212 eV (uncorrected energy) - 2.8092 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)