Final Magnetic Moment6.536 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2O3 + CoO + Ba2CoO4 |
Band Gap0.136 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 |
|---|---|---|---|
| BaYCu2O5 (mvc-7198) | 0.3126 | 0.051 | 4 |
| EuBaFe2O5 (mp-639347) | 0.2859 | 0.186 | 4 |
| BaYCo2O5 (mp-24839) | 0.3034 | 0.066 | 4 |
| BaNdFe2O5 (mp-638374) | 0.2852 | 0.000 | 4 |
| BaPrMn2O5 (mp-557036) | 0.3035 | 0.000 | 4 |
| Na2Hf2O5 (mp-865500) | 0.3102 | 0.000 | 3 |
| Tm2Mg2O5 (mp-971707) | 0.4367 | 0.467 | 3 |
| Yb2Co2O5 (mp-972507) | 0.4501 | 0.106 | 3 |
| Yb2Rb2O5 (mp-980056) | 0.4230 | 0.347 | 3 |
| Mn2Co2O5 (mp-974861) | 0.3894 | 0.522 | 3 |
| BaYCuNiO5 (mvc-7677) | 0.3132 | 0.071 | 5 |
| BaYCuAgO5 (mvc-7206) | 0.5607 | 0.115 | 5 |
| BaYMnCuO5 (mvc-7669) | 0.5540 | 0.047 | 5 |
| BaYMnCoO5 (mp-705450) | 0.4143 | 0.025 | 5 |
| BaYMnCoO5 (mp-42020) | 0.4047 | 0.028 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points18 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: O Co Ba_sv Nd_3 |
Final Energy/Atom-6.6350 eV |
Corrected Energy-66.9744 eV
-66.9744 eV = -59.7150 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)