Final Magnetic Moment0.023 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.718 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density7.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(BiO2)2 + Sr(RuO3)2 + CoO |
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 1 0> | 314.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 109.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 314.1 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 252.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 257.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 126.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 311.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 179.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 224.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 89.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 178.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 89.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 89.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 311.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 155.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 89.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 44.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 54.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 354.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 273.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 89.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 44.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 109.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 233.8 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 252.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 160.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 222.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 160.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 269.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 178.1 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 222.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 233.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 257.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 252.9 |
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 |
---|---|---|---|
TlHgF3 (mp-998758) | 0.2716 | 0.000 | 3 |
LaGaO3 (mp-5837) | 0.3014 | 0.033 | 3 |
NaMgH3 (mp-23730) | 0.3190 | 0.000 | 3 |
PrNiO3 (mp-25590) | 0.2878 | 0.000 | 3 |
BaCeO3 (mp-3187) | 0.2835 | 0.000 | 3 |
Sr2MgUO6 (mp-972112) | 0.2720 | 0.020 | 4 |
Sr2UCoO6 (mp-24886) | 0.2785 | 0.192 | 4 |
La2MnCoO6 (mp-19208) | 0.2478 | 0.000 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.2801 | 0.001 | 4 |
CaLaMn2O6 (mp-39689) | 0.2823 | 0.105 | 4 |
FeSb3 (mp-971669) | 0.6589 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6591 | 0.038 | 2 |
SbO2 (mp-560098) | 0.7036 | 0.001 | 2 |
CoSb3 (mp-1317) | 0.6891 | 0.000 | 2 |
IrO3 (mp-1097041) | 0.7115 | 0.000 | 2 |
Ca3La5Mn7CrO24 (mp-743745) | 0.2603 | 0.135 | 5 |
CaLaTiFeO6 (mvc-8937) | 0.2716 | 0.004 | 5 |
CaLaFeCoO6 (mvc-8963) | 0.2695 | 0.026 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.2724 | 0.057 | 5 |
CaLaMnFeO6 (mp-40066) | 0.2590 | 0.057 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Co Bi Ru_pv O |
Final Energy/Atom-6.2742 eV |
Corrected Energy-137.0039 eV
Uncorrected energy = -125.4839 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -137.0039 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)