Final Magnetic Moment20.000 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-2.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3SbO7 + Ca2Fe2O5 + Ca2FeSbO6 + Fe2O3 |
Band Gap1.668 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 161.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 113.8 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 161.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 113.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 161.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 228.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 228.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 227.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 227.6 |
Ni (mp-23) | <1 0 0> | <1 1 -1> | 161.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 -1> | 161.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 113.8 |
NaCl (mp-22862) | <1 0 0> | <1 1 -1> | 161.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 113.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 196.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 113.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 113.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 227.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 -1> | 161.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 196.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 227.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 227.6 |
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 |
---|---|---|---|
Eu3Al5O12 (mp-21757) | 0.2588 | 0.000 | 3 |
Y3Al5O12 (mp-3050) | 0.2594 | 0.000 | 3 |
Gd3Al5O12 (mp-14133) | 0.2497 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.2620 | 0.000 | 3 |
Sm3Al5O12 (mp-780370) | 0.2569 | 0.000 | 3 |
Na3Li3V2F12 (mp-557852) | 0.2499 | 0.000 | 4 |
Li3V2(GeO4)3 (mp-1013916) | 0.2487 | 0.130 | 4 |
Na3Li3V2F12 (mp-650475) | 0.2497 | 0.000 | 4 |
Na3Li3Fe2F12 (mp-650926) | 0.2566 | 0.000 | 4 |
Na3Li3Sc2F12 (mp-14023) | 0.2521 | 0.000 | 4 |
Ca10V5Fe15(BiO24)2 (mp-697835) | 0.1966 | 0.084 | 5 |
Ca2YFe3(SnO6)2 (mp-694869) | 0.1780 | 0.008 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.2370 | 0.009 | 5 |
Ca2VFe4BiO12 (mp-705898) | 0.1727 | 0.090 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.1500 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.2718 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.2685 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.2717 | 0.104 | 6 |
NaPrTiNbO6F (mp-42897) | 0.7171 | 0.035 | 6 |
NaCeTiNbO6F (mp-43055) | 0.7163 | 0.039 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Y_sv Fe_pv Sb O |
Final Energy/Atom-6.9238 eV |
Corrected Energy-622.9780 eV
Uncorrected energy = -553.9060 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 16.0 atoms) = -36.0960 eV
Corrected energy = -622.9780 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)