Final Magnetic Moment0.002 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-2.465 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density5.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr3GaO6 + SrCuO2 + Sr3Ga4O9 + CuO |
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) | <1 0 1> | <0 0 1> | 153.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 338.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 153.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 153.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 338.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 127.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 261.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 215.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 276.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 215.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 215.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 92.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 215.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 338.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 276.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 215.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 338.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 276.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 276.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 245.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 276.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 276.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 276.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 307.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 130.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 92.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 245.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 184.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 215.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr2YCu3O7 (mvc-270) | 0.6774 | 0.053 | 4 |
Sr2Y2Co2O7 (mvc-452) | 0.7264 | 0.285 | 4 |
Sr2NdGaCu2O7 (mp-541323) | 0.0598 | 0.009 | 5 |
Sr2SmGaCu2O7 (mp-541330) | 0.1274 | 0.014 | 5 |
Sr2LaGaCu2O7 (mp-541332) | 0.0779 | 0.014 | 5 |
Sr2DyGaCu2O7 (mp-653925) | 0.2381 | 0.018 | 5 |
Sr2YCu2NiO7 (mvc-789) | 0.2249 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Pr_3 Ga_d Cu_pv O |
Final Energy/Atom-6.2423 eV |
Corrected Energy-172.1312 eV
-172.1312 eV = -162.2991 eV (uncorrected energy) - 9.8321 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)