Final Magnetic Moment0.986 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-2.536 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3Ir3O11 + NiO + La2O3 + Ir |
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> | <0 1 0> | 306.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 217.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 306.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 219.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 280.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 142.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 317.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 219.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 175.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 271.9 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 317.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 46.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 71.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 219.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 306.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 219.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 168.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 96.5 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 229.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 353.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 254.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 217.5 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 137.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 271.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 219.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 79.0 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 190.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 142.4 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 350.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 350.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 289.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 289.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 96.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 128.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 225.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 289.5 |
C (mp-66) | <1 0 0> | <1 1 -1> | 63.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 193.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 32.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 43.8 |
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 |
---|---|---|---|
YReN3 (mp-989647) | 0.1264 | 0.000 | 3 |
NdTiO3 (mp-3119) | 0.1373 | 0.042 | 3 |
CeCrO3 (mp-780921) | 0.0856 | 0.052 | 3 |
PrFeO3 (mp-24995) | 0.1199 | 0.123 | 3 |
NdCrO3 (mp-19269) | 0.1058 | 0.000 | 3 |
Ca2CrIrO6 (mvc-5785) | 0.1259 | 0.000 | 4 |
Ca2TiWO6 (mvc-5090) | 0.1109 | 0.081 | 4 |
La2CoIrO6 (mp-18862) | 0.0503 | 0.077 | 4 |
Ca2NiOsO6 (mp-510537) | 0.1250 | 0.000 | 4 |
La2ZnRhO6 (mp-10321) | 0.1204 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7121 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.7168 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7419 | 0.030 | 2 |
CaLaMgTaO6 (mp-684801) | 0.1705 | 0.000 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1796 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1626 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1689 | 0.056 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1653 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: La Ni_pv Ir O |
Final Energy/Atom-7.3156 eV |
Corrected Energy-319.2757 eV
Uncorrected energy = -292.6237 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -319.2757 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)