Final Magnetic Moment3.103 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-1.678 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.628 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. |
Density6.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2Co2O5 + SrCuO2 + Gd(CuO2)2 + Co5CuO8 + Gd2O3 |
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> | 151.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 125.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 151.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 272.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 241.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 151.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 362.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 241.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 241.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 272.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 125.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 332.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 332.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 258.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 151.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 332.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 272.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 272.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 272.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 151.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 332.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 211.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 332.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 181.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 151.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 272.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 241.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 272.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 302.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 241.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 151.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 151.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 251.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 151.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 272.0 |
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 |
---|---|---|---|
Sr2YCu3O7 (mvc-270) | 0.5576 | 0.053 | 4 |
Sr2Y2Co2O7 (mvc-452) | 0.7080 | 0.285 | 4 |
Sr2Y2Cu2O7 (mvc-10780) | 0.6307 | 0.092 | 4 |
Sr2EuGaCu2O7 (mp-662575) | 0.1634 | 0.022 | 5 |
Sr2DyGaCu2O7 (mp-653925) | 0.1681 | 0.018 | 5 |
Sr2YCu2NiO7 (mvc-789) | 0.1651 | 0.080 | 5 |
Sr2YCoCu2O7 (mvc-16315) | 0.1364 | 0.098 | 5 |
Sr2YCoCu2O7 (mp-636724) | 0.1196 | 0.098 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Gd Co Cu_pv O |
Final Energy/Atom-6.5543 eV |
Corrected Energy-183.3056 eV
Uncorrected energy = -170.4116 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -183.3056 eV
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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)