Final Magnetic Moment2.000 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-2.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density5.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaRuO3 + La5Mn5O16 + CaO + Ru |
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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 158.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 217.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 158.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 90.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 220.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 308.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 141.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 217.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 44.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 45.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 315.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 176.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 315.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 63.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 220.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 181.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 271.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 226.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.3 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 315.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 45.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.2 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 315.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 63.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 45.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 220.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 108.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 220.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 135.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 95.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 222.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 233.8 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 252.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 271.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 233.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 252.6 |
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 |
---|---|---|---|
SrBiO3 (mp-29164) | 0.1656 | 0.000 | 3 |
PrFeO3 (mp-24995) | 0.1892 | 0.123 | 3 |
CaMoO3 (mvc-16572) | 0.1734 | 0.134 | 3 |
NdCrO3 (mp-19269) | 0.1897 | 0.000 | 3 |
NdMnO3 (mp-565535) | 0.1729 | 0.287 | 3 |
Ca2VWO6 (mvc-5055) | 0.1052 | 0.027 | 4 |
Ca2TaWO6 (mvc-5018) | 0.1277 | 0.144 | 4 |
Ca2NiOsO6 (mp-510537) | 0.1203 | 0.000 | 4 |
Ca2CoWO6 (mvc-10897) | 0.1311 | 0.000 | 4 |
Ca2CoTeO6 (mvc-16531) | 0.1077 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6930 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6581 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6846 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.7427 | 0.009 | 2 |
CoSb3 (mp-1317) | 0.7011 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.1325 | 0.006 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.1223 | 0.001 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1062 | 0.000 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1301 | 0.202 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1245 | 0.056 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv La Mn_pv Ru_pv O |
Final Energy/Atom-7.5537 eV |
Corrected Energy-162.6535 eV
Uncorrected energy = -151.0735 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -162.6535 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)