Final Magnetic Moment0.988 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.093 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCuO2 + La2TiO5 + La2CuO4 + La2O3 |
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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 213.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 277.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 71.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 295.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 59.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 71.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 236.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 169.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 59.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 295.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 277.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 92.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 92.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 177.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 277.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 277.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 142.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 295.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 277.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 236.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 277.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 277.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 295.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 236.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 277.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 236.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 277.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 118.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 284.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 177.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 213.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 177.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 59.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 154.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 154.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 142.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 142.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 213.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 92.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 92.5 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 277.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 295.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 295.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 236.5 |
Si (mp-149) | <1 0 0> | <0 1 0> | 59.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 213.6 |
Au (mp-81) | <1 0 0> | <0 1 1> | 277.6 |
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 |
---|---|---|---|
Sr4As2O (mp-8299) | 0.4615 | 0.000 | 3 |
Sr4P2O (mp-8298) | 0.4634 | 0.000 | 3 |
Ba4As2O (mp-8300) | 0.4540 | 0.000 | 3 |
Ca4P2O (mp-5380) | 0.4617 | 0.000 | 3 |
La2CoO4 (mp-561684) | 0.4364 | 0.071 | 3 |
Li3La14(CuO7)4 (mp-774918) | 0.3987 | 0.024 | 4 |
LiLa4MnO8 (mp-770950) | 0.3897 | 0.069 | 4 |
Sr2TlCuO5 (mp-620290) | 0.3851 | 0.015 | 4 |
LiLa4CoO8 (mp-767974) | 0.3829 | 0.026 | 4 |
LiLa4NiO8 (mp-19445) | 0.3795 | 0.011 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.3233 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4752 | 0.025 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.4815 | 0.214 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.2606 | 0.019 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.5085 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv La Ti_pv Cu_pv O |
Final Energy/Atom-7.4185 eV |
Corrected Energy-218.9537 eV
-218.9537 eV = -207.7171 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)