Final Magnetic Moment1.000 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-2.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density6.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrIrO4 + MgO |
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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 199.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 242.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 116.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 199.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 136.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 278.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 145.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 119.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 199.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 189.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 245.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 166.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 242.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 159.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 116.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 155.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 119.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 279.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 116.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 136.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 142.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 242.0 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 142.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 119.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 159.7 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 319.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 159.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 278.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 338.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 271.1 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 278.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 154.9 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 222.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 278.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 327.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 247.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 136.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 202.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 202.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 111.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 272.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 278.1 |
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 |
---|---|---|---|
MnZnO3 (mvc-3995) | 0.1620 | 0.098 | 3 |
ZnFeO3 (mvc-14155) | 0.1763 | 0.159 | 3 |
GdLuO3 (mp-756424) | 0.1734 | 0.056 | 3 |
GdTmO3 (mp-756030) | 0.1774 | 0.068 | 3 |
LuTlO3 (mp-754597) | 0.1679 | 0.084 | 3 |
Mg2FeIrO6 (mvc-5780) | 0.1364 | 0.033 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.1336 | 0.126 | 4 |
Mg2TaFeO6 (mvc-4359) | 0.1254 | 0.258 | 4 |
Mg2TaCrO6 (mvc-4358) | 0.1356 | 0.097 | 4 |
Mg2TaTiO6 (mvc-4139) | 0.1248 | 0.110 | 4 |
Te2Ir (mp-569388) | 0.6469 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5927 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.6023 | 0.013 | 2 |
Ti4O7 (mp-12205) | 0.6456 | 0.007 | 2 |
Ti4O7 (mp-558097) | 0.6465 | 0.007 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4832 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4625 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4598 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4580 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4606 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Mg_pv Cr_pv Ir O |
Final Energy/Atom-6.7027 eV |
Corrected Energy-146.2955 eV
Uncorrected energy = -134.0535 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -146.2955 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)