Final Magnetic Moment6.010 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.850 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] |
---|---|---|---|
Al (mp-134) | <1 0 0> | <1 0 0> | 162.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 162.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 162.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.0421 | 0.289 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.0630 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.2681 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.2793 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.2749 | 0.000 | 3 |
Mg3Cr2(SiO4)3 (mp-19581) | 0.0396 | 0.699 | 4 |
Cr2Fe3(SiO4)3 (mp-19631) | 0.0381 | 0.047 | 4 |
Mg3Fe2(SiO4)3 (mp-19574) | 0.0426 | 0.081 | 4 |
Mg3Fe2(SiO4)3 (mvc-11958) | 0.0446 | 0.081 | 4 |
Ca3Ge3(WO6)2 (mvc-4469) | 0.0222 | 0.034 | 4 |
NaCa2V3(CoO6)2 (mp-743703) | 0.2655 | 0.052 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2291 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2064 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.2646 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2583 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4293 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4485 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4664 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv Ge_d Mo_pv O |
Final Energy/Atom-6.8726 eV |
Corrected Energy-611.7627 eV
-611.7627 eV = -549.8048 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 28.2480 eV (MP Advanced 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)