Final Magnetic Moment5.140 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.547 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density6.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrRuO3 + LaFeO3 |
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> | <1 0 0> | 328.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 109.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 141.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 312.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 44.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 223.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 254.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 126.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 282.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 232.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 89.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 219.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 222.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 273.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 178.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 155.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 89.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 44.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 44.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 223.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 44.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 54.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 109.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 232.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 223.5 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 252.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 158.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 141.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 134.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 222.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 232.8 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 178.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 252.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 254.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 312.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.9 |
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 |
---|---|---|---|
SmAlO3 (mp-7405) | 0.2176 | 0.000 | 3 |
K3ClO (mp-572291) | 0.2370 | 0.000 | 3 |
SrHfO3 (mp-3378) | 0.2280 | 0.000 | 3 |
PrNiO3 (mp-25590) | 0.1917 | 0.000 | 3 |
BaCeO3 (mp-3187) | 0.1918 | 0.000 | 3 |
Sr2UNiO6 (mp-566457) | 0.1930 | 0.099 | 4 |
La2MnCoO6 (mp-19208) | 0.2168 | 0.000 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.1409 | 0.001 | 4 |
Sr2UNiO6 (mp-645657) | 0.1939 | 0.099 | 4 |
CaLaMn2O6 (mp-39689) | 0.1159 | 0.105 | 4 |
Ca3La5Mn7FeO24 (mp-694928) | 0.1025 | 0.151 | 5 |
Ca3La5Mn7CrO24 (mp-743745) | 0.1193 | 0.135 | 5 |
CaLaFeNiO6 (mvc-8947) | 0.1121 | 0.000 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.1098 | 0.057 | 5 |
CaLaMnFeO6 (mp-40066) | 0.0778 | 0.057 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Sr_sv La Fe_pv Ru_pv O |
Final Energy/Atom-7.2580 eV |
Corrected Energy-159.0529 eV
-159.0529 eV = -145.1594 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 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)