Final Magnetic Moment0.006 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-2.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.175 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 ToSr2YSbO6 + Cu2O |
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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 148.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 148.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 237.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 136.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 266.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 326.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 355.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 189.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 207.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 207.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 355.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 148.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 207.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 266.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 355.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 148.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 237.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 88.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 326.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 137.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 88.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 355.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 134.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 296.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 133.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 237.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 237.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 296.4 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Y_sv Cu_pv Sb O |
Final Energy/Atom-6.3583 eV |
Corrected Energy-175.1477 eV
-175.1477 eV = -165.3157 eV (uncorrected energy) - 9.8321 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)