Final Magnetic Moment5.827 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-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3CoO5 + BaCoO3 + Nd2O3 + 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 MauguinPmmm [47] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 151.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 151.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 174.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 130.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 280.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 125.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 87.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 344.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 170.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 92.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 170.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 156.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 170.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 236.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 151.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 272.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 175.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 87.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 241.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 140.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 92.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 156.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 43.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 217.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 60.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 324.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 280.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 151.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 105.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 130.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 130.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 47.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 138.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 220.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 173.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 280.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 267.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 130.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 47.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 138.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 267.6 |
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 |
---|---|---|---|
Rb2Yb2O5 (mp-980056) | 0.4828 | 0.351 | 3 |
Mn2Co2O5 (mp-974861) | 0.2304 | 0.510 | 3 |
Tm2Mg2O5 (mp-971707) | 0.4413 | 0.467 | 3 |
Yb2Co2O5 (mp-972507) | 0.4548 | 0.064 | 3 |
Na2Hf2O5 (mp-865500) | 0.1928 | 0.000 | 3 |
BaYCo2O5 (mp-561921) | 0.0982 | 0.061 | 4 |
BaGdCo2O5 (mp-1079551) | 0.0958 | 0.232 | 4 |
BaNdCo2O5 (mp-1084774) | 0.0462 | 0.044 | 4 |
BaYCo2O5 (mp-1079625) | 0.1417 | 0.061 | 4 |
BaNdCo2O5 (mp-24853) | 0.0654 | 0.042 | 4 |
BaYCuAgO5 (mvc-7206) | 0.6307 | 0.110 | 5 |
BaYMnCuO5 (mvc-7669) | 0.5659 | 0.053 | 5 |
BaYMnCoO5 (mp-42020) | 0.2448 | 0.027 | 5 |
BaYCuNiO5 (mvc-7677) | 0.1826 | 0.072 | 5 |
BaYMnCoO5 (mp-705450) | 0.2562 | 0.027 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Nd_3 Co O |
Final Energy/Atom-6.6573 eV |
Corrected Energy-66.6267 eV
Uncorrected energy = -59.9157 eV
Composition-based energy adjustment (-0.687 eV/atom x 5.0 atoms) = -3.4350 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -66.6267 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)