Final Magnetic Moment5.551 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-2.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa6Y2Co4O15 + BaCoO3 + Y2O3 + CoO |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 202.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 213.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 85.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 169.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 136.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 45.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 299.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 304.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 236.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 128.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 227.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 288.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 341.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 136.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 227.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 227.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 332.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 304.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 128.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 302.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 136.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 256.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 270.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 270.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 270.5 |
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 |
---|---|---|---|
Yb2Nd2O5 (mp-980386) | 0.4883 | 0.612 | 3 |
Rb2Yb2O5 (mp-980056) | 0.5369 | 0.351 | 3 |
Mn2Co2O5 (mp-974861) | 0.1241 | 0.510 | 3 |
Tm2Mg2O5 (mp-971707) | 0.5225 | 0.467 | 3 |
Na2Hf2O5 (mp-865500) | 0.2491 | 0.000 | 3 |
BaNdMn2O5 (mp-561634) | 0.1201 | 0.000 | 4 |
BaYCo2O5 (mp-561921) | 0.1253 | 0.076 | 4 |
BaNdCo2O5 (mp-1078744) | 0.1417 | 0.054 | 4 |
BaTbMn2O5 (mp-868118) | 0.1423 | 0.003 | 4 |
BaYCo2O5 (mp-24839) | 0.1031 | 0.076 | 4 |
BaYCuAgO5 (mvc-7206) | 0.5919 | 0.110 | 5 |
BaYMnCuO5 (mvc-7669) | 0.5322 | 0.053 | 5 |
BaYMnCoO5 (mp-42020) | 0.1514 | 0.030 | 5 |
BaYCuNiO5 (mvc-7677) | 0.1619 | 0.072 | 5 |
BaYMnCoO5 (mp-705450) | 0.1579 | 0.030 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Y_sv Co O |
Final Energy/Atom-6.8801 eV |
Corrected Energy-69.1804 eV
-69.1804 eV = -61.9209 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 3.5114 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)