Final Magnetic Moment4.005 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-2.684 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaGeO3 + V2O3 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 156.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 156.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 156.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 156.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 156.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 156.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 156.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 156.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 156.3 |
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 |
---|---|---|---|
Y3Al5O12 (mp-3050) | 0.1429 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.1452 | 0.000 | 3 |
Tb3Al5O12 (mp-14387) | 0.1404 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.1506 | 0.000 | 3 |
Dy3Al5O12 (mp-772195) | 0.1394 | 0.000 | 3 |
Ca3Fe2(GeO4)3 (mvc-15130) | 0.0151 | 0.000 | 4 |
Ca3Mn2(GeO4)3 (mvc-5319) | 0.0304 | 0.026 | 4 |
Ca3Fe2(GeO4)3 (mp-640879) | 0.0132 | 0.000 | 4 |
Al2Co3(SiO4)3 (mvc-16245) | 0.0213 | 0.048 | 4 |
Ca3Ti2(GeO4)3 (mvc-4198) | 0.0197 | 0.080 | 4 |
NaCa2V3(CuO6)2 (mp-694896) | 0.2071 | 0.046 | 5 |
NaCa2V3(CoO6)2 (mp-743703) | 0.2078 | 0.052 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2167 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.1341 | 0.000 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2046 | 0.007 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3412 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3594 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.3878 | 0.104 | 6 |
NaEuTiNbO6F (mp-43048) | 0.7420 | 0.021 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv Ge_d O |
Final Energy/Atom-6.9641 eV |
Corrected Energy-603.7048 eV
Uncorrected energy = -557.1288 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.700 eV/atom x 8.0 atoms) = -13.6000 eV
Corrected energy = -603.7048 eV
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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)