Final Magnetic Moment0.228 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-3.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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%)
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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 |
---|---|---|---|
Ce4DyO9 (mp-756309) | 0.5010 | 0.031 | 3 |
Ce3Th3O11 (mp-754176) | 0.5102 | 0.022 | 3 |
Ce3Th2O9 (mp-753555) | 0.5241 | 0.099 | 3 |
Ce2Y2O7 (mp-36699) | 0.4582 | 0.041 | 3 |
La3Ce4O12 (mp-756286) | 0.4773 | 0.048 | 3 |
Pr9O16 (mp-557002) | 0.4039 | 0.047 | 2 |
Tb6O11 (mp-16302) | 0.3922 | 0.124 | 2 |
Pr5O9 (mp-559956) | 0.3014 | 0.074 | 2 |
Tb11O20 (mp-17987) | 0.3705 | 0.088 | 2 |
U4N7 (mp-32590) | 0.4915 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 O |
Final Energy/Atom-7.6534 eV |
Corrected Energy-551.3330 eV
-551.3330 eV = -520.4323 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)