Final Magnetic Moment16.000 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-3.250 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density6.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2O3 + O2 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
|---|---|---|---|
| GaN (mp-804) | <1 0 0> | <0 1 0> | 273.3 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.5 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 254.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 84.8 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 273.3 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 273.3 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 273.3 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 273.3 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 254.5 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 254.5 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 254.5 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 273.3 |
| C (mp-66) | <1 0 0> | <0 0 1> | 254.5 |
| SiC (mp-11714) | <1 0 0> | <1 1 0> | 188.1 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 254.5 |
| C (mp-48) | <1 0 1> | <0 1 0> | 182.2 |
| ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 247.2 |
| TiO2 (mp-390) | <0 0 1> | <0 1 0> | 273.3 |
| Mg (mp-153) | <1 0 1> | <1 0 1> | 169.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 273.3 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 254.5 |
| YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 182.2 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 254.5 |
| LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 273.3 |
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 |
|---|---|---|---|
| Ce16O27 (mp-684594) | 0.4820 | 0.002 | 2 |
| Tb6O11 (mp-16302) | 0.3634 | 0.091 | 2 |
| Pr5O9 (mp-559956) | 0.3022 | 0.053 | 2 |
| Pr9O16 (mp-557002) | 0.4963 | 0.046 | 2 |
| Tb11O20 (mp-17987) | 0.5403 | 0.087 | 2 |
| Ce3Y4O12 (mp-755046) | 0.6825 | 0.068 | 3 |
| Ce3Th2O9 (mp-753555) | 0.7107 | 0.034 | 3 |
| Ce2Y2O7 (mp-36699) | 0.4721 | 0.039 | 3 |
| La3Ce4O12 (mp-756286) | 0.6052 | 0.053 | 3 |
| Ce14Y18O55 (mp-531963) | 0.6220 | 0.032 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: O Pr_3 |
Final Energy/Atom-7.6752 eV |
Corrected Energy-552.8177 eV
-552.8177 eV = -521.9169 eV (uncorrected energy) - 30.9008 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)