Final Magnetic Moment0.000 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-3.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density6.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2UO5 + ZnO |
Band Gap1.858 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 342.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 290.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 275.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 338.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 145.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 241.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 231.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 241.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 178.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 276.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.5 |
BN (mp-984) | <1 0 1> | <1 1 0> | 308.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 239.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 241.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 146.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 254.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 241.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 231.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 173.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 293.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 206.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 342.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 137.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 173.1 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 206.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 237.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 193.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 241.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 154.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 178.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 311.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.5 |
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 |
---|---|---|---|
CaGeO3 (mp-8130) | 0.1154 | 0.107 | 3 |
CaTiO3 (mp-4019) | 0.1134 | 0.000 | 3 |
CaFeO3 (mp-19115) | 0.1146 | 0.000 | 3 |
CaFeO3 (mvc-776) | 0.1112 | 0.000 | 3 |
KCaF3 (mp-5926) | 0.1205 | 0.000 | 3 |
La2MgTiO6 (mp-6457) | 0.1750 | 0.008 | 4 |
Sr2UFeO6 (mp-566298) | 0.1782 | 0.168 | 4 |
Sr2UMnO6 (mp-566908) | 0.1406 | 0.179 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1732 | 0.030 | 4 |
Sr2LuBiO6 (mp-23100) | 0.1657 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7063 | 0.038 | 2 |
SrLaMnRuO6 (mp-744086) | 0.1835 | 0.078 | 5 |
SrLaNiRuO6 (mp-694873) | 0.1771 | 0.000 | 5 |
CaLaCrCuO6 (mvc-10031) | 0.1679 | 0.129 | 5 |
CaLaTiCrO6 (mvc-16468) | 0.1966 | 0.000 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1790 | 0.119 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv U Zn O |
Final Energy/Atom-7.3460 eV |
Corrected Energy-155.3475 eV
-155.3475 eV = -146.9200 eV (uncorrected energy) - 8.4275 eV (MP Anion 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)