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-3.268 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.670 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 MauguinP3221 [154] |
HallP 32 2" |
Point Group32 |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.001 | 94.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.003 | 258.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.003 | 193.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.003 | 218.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.004 | 258.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.006 | 86.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.006 | 258.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.008 | 218.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.008 | 279.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.008 | 94.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.012 | 279.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.013 | 109.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.013 | 21.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.022 | 139.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.023 | 279.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.025 | 279.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.027 | 27.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.027 | 21.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.028 | 300.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.028 | 47.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.029 | 94.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.029 | 52.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.030 | 139.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.031 | 259.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.033 | 218.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.033 | 34.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.034 | 86.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.034 | 207.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.035 | 64.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.035 | 136.6 |
Al (mp-134) | <1 1 0> | <1 1 1> | 0.035 | 207.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.036 | 54.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.036 | 21.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.036 | 278.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 0.039 | 207.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.039 | 193.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.040 | 54.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.041 | 139.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.044 | 136.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.045 | 300.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 1> | 0.048 | 103.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.048 | 279.8 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.050 | 139.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.051 | 27.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.052 | 155.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.052 | 193.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.054 | 86.1 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.054 | 300.4 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.055 | 236.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.055 | 273.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | -9 | 4 | -16 | 0 | 0 |
-9 | 80 | 4 | 16 | 0 | 0 |
4 | 4 | 84 | 0 | 0 | 0 |
-16 | 16 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | -16 |
0 | 0 | 0 | 0 | -16 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | 0.7 | -0.6 | 3.8 | 0.0 | 0.0 |
0.7 | 13.3 | -0.6 | -3.8 | 0.0 | 0.0 |
-0.6 | -0.6 | 12.0 | -0.0 | -0.0 | -0.0 |
3.8 | -3.8 | -0.0 | 21.4 | 0.0 | 0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 21.4 | 7.5 |
0.0 | 0.0 | -0.0 | 0.0 | 7.5 | 25.2 |
Shear Modulus GV46 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio-0.03 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.13741 | -0.13741 | 0.00000 | 0.01157 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01157 | -0.13741 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.19468 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.41 | -0.00 | 0.00 |
-0.00 | 2.41 | 0.00 |
0.00 | 0.00 | 2.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.51 | -0.00 | 0.00 |
-0.00 | 4.51 | -0.00 |
0.00 | -0.00 | 4.74 |
Polycrystalline dielectric constant
εpoly∞
2.42
|
Polycrystalline dielectric constant
εpoly
4.59
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TcH4NO4 (mp-23925) | 0.5449 | 0.028 | 4 |
LiB(SO4)2 (mp-1020106) | 0.7177 | 0.000 | 4 |
ReH4NO4 (mp-24128) | 0.6490 | 0.000 | 4 |
H4INO4 (mp-24087) | 0.6526 | 0.306 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.7054 | 0.000 | 4 |
TiO2 (mp-553432) | 0.0617 | 0.049 | 2 |
SiO2 (mp-6930) | 0.1386 | 0.010 | 2 |
SiO2 (mp-554089) | 0.1242 | 0.003 | 2 |
SiO2 (mp-7000) | 0.1460 | 0.011 | 2 |
BeF2 (mp-15951) | 0.0636 | 0.000 | 2 |
FePO4 (mp-19109) | 0.1462 | 0.007 | 3 |
AlPO4 (mp-3955) | 0.1201 | 0.009 | 3 |
AlPO4 (mp-5331) | 0.1194 | 0.009 | 3 |
VBO4 (mp-778780) | 0.1096 | 0.000 | 3 |
AlPO4 (mp-7848) | 0.1519 | 0.000 | 3 |
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-7.9058 eV |
Corrected Energy-75.2739 eV
Uncorrected energy = -71.1519 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -75.2739 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)