Final Magnetic Moment0.289 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-2.453 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.221 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O + Sr3V2O8 + Sr(CuO)2 + Y2O3 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 137.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 347.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 94.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 137.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 315.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 252.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 189.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 315.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 157.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 31.6 |
Al (mp-134) | <1 1 0> | <0 1 1> | 137.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 221.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 134.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 157.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 135.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 190.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 157.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 284.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 126.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 221.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 135.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 157.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 347.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 284.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 31.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 221.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 284.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 31.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 134.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 221.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 135.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 63.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 63.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 189.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 347.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 157.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 94.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 221.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 252.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 94.8 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 284.3 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Sr_sv Y_sv V_pv Cu_pv O |
Final Energy/Atom-6.6966 eV |
Corrected Energy-187.3065 eV
-187.3065 eV = -174.1105 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3640 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)