Final Magnetic Moment2.998 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-2.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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 ToMg(FeO2)2 + IrO3 + MgO + IrO2 |
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 0> | 48.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 146.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 121.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 137.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 243.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 190.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 202.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 40.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 202.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 195.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 243.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 162.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 246.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 243.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 271.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 117.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 137.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 143.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 143.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 156.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 243.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 143.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 121.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 121.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 162.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 246.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 162.0 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 323.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 195.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 341.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 195.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 243.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 219.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 156.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 195.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 249.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 356.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 274.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 203.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 137.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 156.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 112.5 |
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 |
---|---|---|---|
ScTlO3 (mp-752429) | 0.1591 | 0.079 | 3 |
DyLuO3 (mp-756469) | 0.1529 | 0.075 | 3 |
GdLuO3 (mp-756424) | 0.1518 | 0.056 | 3 |
GdTmO3 (mp-756030) | 0.1537 | 0.068 | 3 |
SmTmO3 (mp-776439) | 0.1547 | 0.052 | 3 |
Mg2NiIrO6 (mvc-5800) | 0.1325 | 0.094 | 4 |
Mg2CoIrO6 (mvc-5791) | 0.0964 | 0.064 | 4 |
Mg2MnIrO6 (mvc-5782) | 0.1436 | 0.243 | 4 |
Mg2CrIrO6 (mvc-5777) | 0.1364 | 0.076 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.1366 | 0.126 | 4 |
Al2O3 (mp-642363) | 0.5776 | 0.280 | 2 |
Te2Ir (mp-569388) | 0.6153 | 0.000 | 2 |
Mn2O3 (mp-565203) | 0.6229 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5815 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.6093 | 0.013 | 2 |
Li4CrBi(TeO6)2 (mp-775998) | 0.4477 | 0.076 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4384 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4365 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4536 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4500 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Mg_pv Fe_pv Ir O |
Final Energy/Atom-6.3854 eV |
Corrected Energy-140.4634 eV
Uncorrected energy = -127.7074 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -140.4634 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)