Final Magnetic Moment1.187 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-2.836 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density6.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaPr2RuO6 + Pr5(RuO6)2 + Pr2O3 + Ru |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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 0> | <0 0 1> | 251.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 251.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 251.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 168.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 168.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 251.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 251.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 168.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 168.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 251.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 84.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 251.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.0 |
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 |
---|---|---|---|
Rb3BiBr6 (mp-27147) | 0.4589 | 0.000 | 3 |
Sr5(ReO6)2 (mp-555428) | 0.5001 | 0.000 | 3 |
Ca5(ReO6)2 (mp-558966) | 0.3919 | 0.000 | 3 |
La7(RuO6)3 (mp-555890) | 0.4529 | 0.000 | 3 |
Ca11(ReO6)4 (mp-29532) | 0.5254 | 0.000 | 3 |
Pr2SbO5F (mp-554138) | 0.5969 | 0.000 | 4 |
Na3Nd14(RuO6)6 (mp-555804) | 0.0337 | 0.000 | 4 |
KRb2YF6 (mp-7012) | 0.7129 | 0.000 | 4 |
NaSr2CrF8 (mp-653560) | 0.5045 | 0.085 | 4 |
La2CuSnO6 (mp-14735) | 0.6815 | 0.045 | 4 |
Tl2Br3 (mp-680345) | 0.7361 | 0.013 | 2 |
SrLa7Cu4(SnO6)4 (mp-694970) | 0.7458 | 0.048 | 5 |
Na3DyTi2Nb2O12 (mp-689927) | 0.7150 | 0.007 | 5 |
Na3HoTi2Nb2O12 (mp-676988) | 0.7050 | 0.009 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Pr_3 Ru_pv O |
Final Energy/Atom-7.5709 eV |
Corrected Energy-943.9284 eV
-943.9284 eV = -893.3635 eV (uncorrected energy) - 50.5649 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)