Final Magnetic Moment0.387 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-2.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.307 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn5O6 + Zn2SiO4 + SnO2 + SiO2 |
Band Gap0.000 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 MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 152.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 152.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 152.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 152.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 152.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 152.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 152.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 152.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.1618 | 0.289 | 3 |
Gd3Fe5O12 (mp-585960) | 0.3933 | 1.542 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.1381 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.3873 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.3924 | 0.000 | 3 |
Zn3Fe2(SiO4)3 (mvc-3916) | 0.1345 | 0.131 | 4 |
Zn3Cr2(SiO4)3 (mvc-3905) | 0.1378 | 0.238 | 4 |
Mn2Zn3(SiO4)3 (mvc-3903) | 0.1313 | 0.251 | 4 |
Ti2Zn3(SiO4)3 (mvc-3638) | 0.1089 | 0.217 | 4 |
V2Zn3(SiO4)3 (mvc-3900) | 0.1149 | 0.169 | 4 |
Ca3Ga2Si(SnO6)2 (mp-695070) | 0.3233 | 0.000 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.3062 | 0.069 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2921 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2919 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.3184 | 0.090 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4742 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4984 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4976 | 0.104 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Si Sn_d O |
Final Energy/Atom-6.1521 eV |
Corrected Energy-525.8752 eV
-525.8752 eV = -492.1653 eV (uncorrected energy) - 33.7099 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)