Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2GeO4 + Ge3(BiO3)4 |
Band Gap1.731 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 163.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 163.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 163.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 163.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 163.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 163.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3Ag2(GeO4)3 (mvc-4236) | 0.1598 | 0.166 | 4 |
Zn3Ge3(SbO6)2 (mvc-4256) | 0.1288 | 0.259 | 4 |
Zn3Ag2(GeO4)3 (mvc-4247) | 0.1235 | 0.207 | 4 |
Mg3Ge3(SbO6)2 (mvc-4249) | 0.0701 | 0.227 | 4 |
Mg3Ge3(BiO6)2 (mvc-4265) | 0.0588 | 0.210 | 4 |
Dy3Fe5O12 (mp-645157) | 0.3520 | 0.010 | 3 |
Lu3Ga5O12 (mp-14134) | 0.3402 | 0.000 | 3 |
Lu3Fe5O12 (mp-565213) | 0.3079 | 0.042 | 3 |
Er3Fe5O12 (mp-566912) | 0.3291 | 0.017 | 3 |
Ho3Fe5O12 (mp-781609) | 0.3427 | 0.013 | 3 |
NaCa2V3Zn2O12 (mp-706235) | 0.4991 | 0.000 | 5 |
Ca2YFe3(SnO6)2 (mp-694869) | 0.4870 | 0.000 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.4464 | 0.000 | 5 |
Na3Ca10Mn7V12O48 (mp-694988) | 0.4980 | 0.000 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.4985 | 0.000 | 5 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.6498 | 0.050 | 6 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.6157 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.6503 | 0.022 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Zn Ge_d Bi O |
Final Energy/Atom-5.5223 eV |
Corrected Energy-475.4908 eV
-475.4908 eV = -441.7809 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)