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-3.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.851 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.002 | 272.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.002 | 128.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.005 | 128.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.006 | 205.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.006 | 128.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.007 | 25.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.007 | 128.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.011 | 186.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.013 | 128.7 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.015 | 180.2 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.017 | 231.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.023 | 128.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.026 | 128.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.027 | 283.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.028 | 205.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.028 | 231.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.029 | 128.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.030 | 51.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.035 | 25.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.037 | 231.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.037 | 90.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.040 | 112.0 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.040 | 58.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.041 | 272.1 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.043 | 52.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.044 | 231.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.048 | 186.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.051 | 128.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.052 | 226.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.055 | 112.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.064 | 283.1 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.064 | 45.3 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.064 | 90.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.071 | 224.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.072 | 158.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 0.072 | 136.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.075 | 90.7 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.077 | 235.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.078 | 257.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.082 | 128.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.082 | 45.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.083 | 136.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.084 | 149.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.089 | 283.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.090 | 176.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.091 | 226.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 0.092 | 136.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.095 | 283.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.095 | 224.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.095 | 224.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | -38 | 17 | 0 | 0 | 0 |
-38 | 91 | 17 | 0 | 0 | 0 |
17 | 17 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | 6.9 | -4.3 | 0 | 0.0 | -0.0 |
6.9 | 14.6 | -4.3 | 0 | 0.0 | 0.0 |
-4.3 | -4.3 | 13.4 | 0 | -0.0 | -0.0 |
0 | 0 | 0 | 31.6 | 0 | 0 |
0.0 | 0.0 | -0.0 | 0 | 31.6 | 0.0 |
-0.0 | 0.0 | -0.0 | 0 | 0.0 | 33.4 |
Shear Modulus GV37 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.06 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.03729 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03729 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.15524 |
Piezoelectric Modulus ‖eij‖max0.15524 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.18 | 0.00 | 0.00 |
0.00 | 2.18 | -0.00 |
0.00 | -0.00 | 2.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.83 | 0.00 | 0.00 |
0.00 | 3.83 | -0.00 |
0.00 | -0.00 | 3.99 |
Polycrystalline dielectric constant
εpoly∞
2.19
|
Polycrystalline dielectric constant
εpoly
3.88
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-7848) | 0.3123 | 0.000 | 3 |
AlPO4 (mp-4051) | 0.3129 | 0.002 | 3 |
BePO4 (mp-760410) | 0.1083 | 0.063 | 3 |
AlPO4 (mp-555941) | 0.3173 | 0.011 | 3 |
AlPO4 (mp-559145) | 0.3190 | 0.013 | 3 |
SiO2 (mp-7029) | 0.0789 | 0.003 | 2 |
WN2 (mp-754629) | 0.0938 | 0.099 | 2 |
SiO2 (mp-554573) | 0.1176 | 0.001 | 2 |
SiO2 (mp-6945) | 0.0791 | 0.003 | 2 |
SiO2 (mp-600028) | 0.0954 | 0.013 | 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-7.9162 eV |
Corrected Energy-50.2454 eV
Uncorrected energy = -47.4974 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -50.2454 eV
|
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)