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-3.045 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.233 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap3.678 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 220.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 220.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 220.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 220.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 220.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 254.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 196.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 146.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 254.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 254.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 220.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 293.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 146.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 181.9 |
Al (mp-134) | <1 1 1> | <1 1 0> | 254.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 220.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 293.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 127.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 220.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 293.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 293.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 127.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 73.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 220.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 220.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 181.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 220.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 146.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 181.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 146.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 181.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 73.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 293.6 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 127.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 220.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 220.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 146.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 181.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 293.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 146.8 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 220.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 181.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 220.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 146.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag3AuS2 (mp-34460) | 0.5350 | 0.000 | 3 |
RbOsN2 (mp-1029576) | 0.7397 | 0.211 | 3 |
CuCSN (mp-553972) | 0.6806 | 0.170 | 4 |
CeSe2 (mp-1080296) | 0.5078 | 0.539 | 2 |
CeSe2 (mp-1080304) | 0.1977 | 0.547 | 2 |
CeSe2 (mp-1080351) | 0.4843 | 0.538 | 2 |
CrN2 (mp-1097042) | 0.5864 | 0.337 | 2 |
CrN2 (mp-1097738) | 0.6374 | 0.339 | 2 |
C (mp-1095534) | 0.7293 | 1.121 | 1 |
C (mp-1095633) | 0.6264 | 0.997 | 1 |
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-7.6829 eV |
Corrected Energy-146.7204 eV
-146.7204 eV = -138.2930 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)