Final Magnetic Moment15.430 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + Fe2SiO4 + Y3SbO7 + FeO + Y3Sb5O12 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <0 1 0> | 265.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 159.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 265.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 318.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 265.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 265.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 318.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 318.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 265.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 212.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 212.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 137.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 265.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 318.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 212.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 265.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 318.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 137.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 212.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 137.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 212.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 137.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 137.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 265.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 318.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 318.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 318.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 265.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 137.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 137.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 212.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 212.6 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 137.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 318.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 265.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 318.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 265.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 212.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 137.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 265.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 265.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 137.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 212.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 265.8 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 212.6 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 265.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(AsO4)2 (mp-756919) | 0.6885 | 0.000 | 3 |
Zn3In2O6 (mp-682284) | 0.6061 | 0.037 | 3 |
Zn3In2O6 (mp-863430) | 0.6007 | 0.036 | 3 |
Co3(AsO4)2 (mp-25740) | 0.6846 | 0.476 | 3 |
Mg2SiO4 (mp-1020110) | 0.6850 | 0.133 | 3 |
Li3CrSi2O7 (mp-762312) | 0.5681 | 0.132 | 4 |
Li3VSi2O7 (mp-767270) | 0.5482 | 0.046 | 4 |
Li3FeSi2O7 (mp-762570) | 0.5489 | 0.207 | 4 |
Si2Ni13(SbO14)2 (mvc-9635) | 0.5589 | 0.452 | 4 |
Fe13Si2(SbO14)2 (mvc-9418) | 0.5887 | 0.798 | 4 |
Mn13Al4Si2(SbO14)2 (mp-565677) | 0.3607 | 0.000 | 5 |
Al4Fe13Si2(SbO14)2 (mvc-9528) | 0.3687 | 0.208 | 5 |
Y4Mn13Si2(SbO14)2 (mvc-9485) | 0.1334 | 0.079 | 5 |
Y4Si2Ni13(SbO14)2 (mvc-9535) | 0.2251 | 0.214 | 5 |
Al4V13Si2(SbO14)2 (mvc-9791) | 0.3497 | 0.202 | 5 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6461 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.6685 | 0.027 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Y_sv Fe_pv Si Sb O |
Final Energy/Atom-6.6634 eV |
Corrected Energy-375.0699 eV
Uncorrected energy = -326.5059 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 13.0 atoms) = -29.3280 eV
Corrected energy = -375.0699 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)