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-3.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.668 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.002 | 285.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.002 | 128.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.004 | 285.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.005 | 128.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.007 | 142.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.009 | 178.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.010 | 128.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.010 | 25.7 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.012 | 285.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 0.012 | 87.9 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.015 | 170.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.018 | 128.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 0.019 | 131.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.019 | 231.7 |
ZnTe (mp-2176) | <1 1 1> | <0 1 1> | 0.020 | 131.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.020 | 87.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.021 | 263.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 0.021 | 44.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 0.023 | 44.0 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 0.023 | 131.9 |
C (mp-66) | <1 1 1> | <0 1 1> | 0.023 | 44.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.025 | 128.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 0.027 | 44.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.028 | 151.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 0.029 | 307.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.030 | 128.7 |
Si (mp-149) | <1 1 1> | <0 1 1> | 0.030 | 307.8 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.031 | 285.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.031 | 283.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.033 | 231.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.034 | 128.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.035 | 283.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 0.036 | 106.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 0> | 0.037 | 178.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.041 | 285.2 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 0.042 | 131.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.044 | 205.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.044 | 285.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.045 | 25.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.048 | 128.7 |
GaSb (mp-1156) | <1 1 1> | <0 1 1> | 0.050 | 131.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.051 | 87.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.052 | 283.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.053 | 151.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 0.055 | 106.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.055 | 151.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.056 | 226.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.056 | 231.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.058 | 285.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.059 | 77.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 6 | 0 | 0 | 0 | 0 |
6 | 50 | -8 | 0 | 0 | 0 |
0 | -8 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.9 | -1.9 | -0.2 | 0 | 0 | 0 |
-1.9 | 20.7 | 2.3 | 0 | 0 | 0 |
-0.2 | 2.3 | 14.7 | 0 | 0 | 0 |
0 | 0 | 0 | 14.4 | 0 | 0 |
0 | 0 | 0 | 0 | 39.3 | 0 |
0 | 0 | 0 | 0 | 0 | 31.4 |
Shear Modulus GV38 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio-0.06 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03232 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.15752 | 0.00000 | 0.00000 |
0.08389 | -0.07526 | 0.17468 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.20788 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.25 | 0.00 | 0.00 |
0.00 | 2.24 | 0.00 |
0.00 | 0.00 | 2.24 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.09 | 0.00 | 0.00 |
0.00 | 3.83 | 0.00 |
0.00 | 0.00 | 4.01 |
Polycrystalline dielectric constant
εpoly∞
2.24
|
Polycrystalline dielectric constant
εpoly
3.98
|
Refractive Index n1.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-7848) | 0.3070 | 0.000 | 3 |
AlPO4 (mp-3955) | 0.3077 | 0.009 | 3 |
BePO4 (mp-760410) | 0.1870 | 0.063 | 3 |
AlPO4 (mp-555941) | 0.3200 | 0.011 | 3 |
AlPO4 (mp-5331) | 0.3078 | 0.009 | 3 |
CsBeAsO4 (mp-9113) | 0.7246 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.6911 | 0.000 | 4 |
SiO2 (mp-559550) | 0.1592 | 0.008 | 2 |
SiO2 (mp-554151) | 0.1391 | 0.005 | 2 |
SiO2 (mp-7000) | 0.1485 | 0.011 | 2 |
SiO2 (mp-12787) | 0.1127 | 0.010 | 2 |
SiO2 (mp-6930) | 0.1488 | 0.010 | 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-7.9137 eV |
Corrected Energy-100.4601 eV
Uncorrected energy = -94.9641 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -100.4601 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)