Final Magnetic Moment3.007 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-2.913 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.120 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 236.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 173.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 163.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 267.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 167.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 236.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 115.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 330.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 149.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 223.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 167.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 141.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 133.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 223.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 163.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 47.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 66.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 236.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 47.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 301.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 236.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 167.3 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 267.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 267.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 283.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 167.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 47.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 57.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 188.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 115.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 115.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 223.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 100.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 330.3 |
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 |
---|---|---|---|
SrRuO3 (mp-22390) | 0.2317 | 0.001 | 3 |
SrHfO3 (mp-3378) | 0.1968 | 0.000 | 3 |
SrRuO3 (mp-557273) | 0.2226 | 0.001 | 3 |
Sr3SiO (mp-30949) | 0.2223 | 0.000 | 3 |
BaCeO3 (mp-3187) | 0.2171 | 0.000 | 3 |
Sr2TmRuO6 (mp-542767) | 0.0843 | 0.000 | 4 |
Sr2LuIrO6 (mp-22726) | 0.0825 | 0.000 | 4 |
Na2LiAlH6 (mp-24413) | 0.1100 | 0.000 | 4 |
Sr2LuIrO6 (mp-561683) | 0.0842 | 0.000 | 4 |
Sr2LuRuO6 (mp-562038) | 0.0258 | 0.000 | 4 |
CaLaFeNiO6 (mvc-8947) | 0.2661 | 0.000 | 5 |
CaLaCrFeO6 (mvc-8975) | 0.2436 | 0.028 | 5 |
CaLaVFeO6 (mvc-8988) | 0.2500 | 0.013 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.2474 | 0.057 | 5 |
CaLaMnFeO6 (mp-40066) | 0.2509 | 0.057 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Lu_3 Ru_pv O |
Final Energy/Atom-7.1777 eV |
Corrected Energy-151.9810 eV
-151.9810 eV = -143.5535 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)