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-3.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.404 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 MauguinP4/n [85] |
HallP 4ab 1ab |
Point Group4/m |
Crystal Systemtetragonal |
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%)
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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] |
---|---|---|---|---|
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.001 | 291.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.003 | 138.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.003 | 138.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.003 | 218.9 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.009 | 148.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.019 | 218.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.025 | 138.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.034 | 148.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.038 | 154.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.041 | 218.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.042 | 206.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.043 | 154.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.048 | 258.0 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.054 | 206.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.061 | 291.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.088 | 138.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.088 | 145.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.096 | 145.9 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.103 | 218.9 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.108 | 291.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.108 | 258.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.120 | 258.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.121 | 291.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.129 | 138.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.131 | 206.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.133 | 258.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.148 | 218.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.160 | 206.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.161 | 206.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.167 | 206.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.175 | 154.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.180 | 154.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.181 | 154.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.182 | 309.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.197 | 138.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.202 | 206.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.208 | 309.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.235 | 258.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.259 | 103.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.260 | 258.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.277 | 154.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.288 | 206.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.291 | 258.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.309 | 291.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.324 | 103.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.327 | 206.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.337 | 51.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.343 | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.347 | 258.0 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.348 | 291.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
137 | 67 | 67 | 0 | 0 | 0 |
67 | 128 | 72 | 0 | 0 | 0 |
67 | 72 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -3.6 | -3.6 | 0.0 | -0.0 | -0.0 |
-3.6 | 12.6 | -5.3 | -0.0 | 0.0 | 0.0 |
-3.6 | -5.3 | 12.6 | 0.0 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 26.6 | 0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | 16.6 | 0.0 |
-0.0 | 0.0 | 0.0 | -0.0 | 0.0 | 16.6 |
Shear Modulus GV44 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH90 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoPO4 (mp-851068) | 0.6569 | 0.025 | 3 |
CuPO3 (mp-772192) | 0.6955 | 0.073 | 3 |
BeCrO4 (mp-770887) | 0.6239 | 0.011 | 3 |
VBO4 (mp-771386) | 0.6700 | 0.068 | 3 |
AlPO4 (mp-558088) | 0.6974 | 0.025 | 3 |
Rb2Al2Si3O10 (mp-975622) | 0.6616 | 0.009 | 4 |
CsSi3HO7 (mp-758180) | 0.6380 | 0.002 | 4 |
K2Be(Si2O5)2 (mp-557802) | 0.6224 | 0.000 | 4 |
K2Zn(Si2O5)2 (mp-555568) | 0.6196 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.5896 | 0.018 | 4 |
WN2 (mp-776343) | 0.3962 | 0.184 | 2 |
CeSe2 (mp-1080250) | 0.4486 | 0.493 | 2 |
CeSe2 (mp-1080866) | 0.4714 | 0.504 | 2 |
CrN2 (mp-1096900) | 0.4491 | 0.478 | 2 |
CrN2 (mp-1096889) | 0.4340 | 0.580 | 2 |
RbB2P2HO9 (mp-758281) | 0.6464 | 0.000 | 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-7.7567 eV |
Corrected Energy-394.7932 eV
-394.7932 eV = -372.3200 eV (uncorrected energy) - 22.4733 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)