Final Magnetic Moment1.314 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-1.785 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.397 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2(CuO2)3 + Ni3O4 + Cu2O3 + BaAl2O4 + NiO |
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 MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 120.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 199.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 316.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 345.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 284.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 166.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 249.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 189.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 290.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 94.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 160.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 124.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 281.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 152.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 189.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 321.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 120.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 345.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 284.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 256.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 345.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 345.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 221.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 158.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 332.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 316.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 345.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 124.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 221.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 221.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 253.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 304.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 221.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 284.5 |
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) | 0.4197 | 0.612 | 3 |
Mn2Co2O5 (mp-974861) | 0.6968 | 0.510 | 3 |
BaYMn2O5 (mp-18850) | 0.6501 | 0.000 | 4 |
BaTbMn2O5 (mp-868118) | 0.6651 | 0.003 | 4 |
BaAlCu2O5 (mvc-7227) | 0.2563 | 0.363 | 4 |
BaYCo2O5 (mp-24839) | 0.6253 | 0.061 | 4 |
BaYCo2O5 (mp-1079625) | 0.7005 | 0.061 | 4 |
KNaSmTaO5 (mp-861957) | 0.5603 | 0.000 | 5 |
KNaEuNbO5 (mp-20737) | 0.5628 | 0.000 | 5 |
KNaNdNbO5 (mp-558212) | 0.5627 | 0.000 | 5 |
KNaPrNbO5 (mp-558317) | 0.5642 | 0.000 | 5 |
KNaSmNbO5 (mp-556438) | 0.5626 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Al Cu_pv Ni_pv O |
Final Energy/Atom-5.6305 eV |
Corrected Energy-56.3499 eV
-56.3499 eV = -50.6745 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction) - 2.1640 eV (MP Advanced 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)