Final Magnetic Moment3.140 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-2.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIrO3 + Ca2Mn3O8 + CaIrO3 + CaO |
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 MauguinP1 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 207.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 152.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 124.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 254.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 212.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 203.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 59.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 207.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 299.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 127.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 236.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 84.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 297.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 331.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 82.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 331.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 331.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 254.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 254.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 207.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 133.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 325.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 59.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 203.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 299.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 331.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 165.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 133.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 203.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 124.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 248.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 236.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 258.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 289.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 248.4 |
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 |
---|---|---|---|
Y2(NiO3)3 (mvc-12303) | 0.3875 | 0.262 | 3 |
Y2Cr3O9 (mvc-15234) | 0.3879 | 0.121 | 3 |
Nd9Ti10O30 (mp-532477) | 0.3902 | 0.023 | 3 |
Y2Mn3O9 (mvc-14400) | 0.3776 | 0.121 | 3 |
Y2Ti3O9 (mvc-12320) | 0.3603 | 0.045 | 3 |
Ca3Mn2(SbO6)2 (mvc-10908) | 0.2065 | 0.146 | 4 |
Ca3Co2(TeO6)2 (mvc-12889) | 0.2839 | 0.136 | 4 |
Ca3Fe2(ReO6)2 (mvc-12765) | 0.1584 | 0.026 | 4 |
Ca3Fe2(MoO6)2 (mvc-12764) | 0.2190 | 0.075 | 4 |
Ca3Ni2(WO6)2 (mvc-14936) | 0.2272 | 0.105 | 4 |
CaNd2Ti2Mn2O12 (mvc-11950) | 0.4517 | 0.071 | 5 |
Ca5La7Mn7Ru5O36 (mp-743863) | 0.5159 | 0.129 | 5 |
LaMgTiFeO6 (mvc-8879) | 0.5044 | 0.093 | 5 |
LaMgTiCrO6 (mvc-9835) | 0.4877 | 0.728 | 5 |
LaVZnCrO6 (mvc-9860) | 0.5146 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Ir O |
Final Energy/Atom-6.7938 eV |
Corrected Energy-140.8712 eV
-140.8712 eV = -129.0820 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)
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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)