Final Magnetic Moment0.285 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.856 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density6.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr27Se40 + PrSe |
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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 114.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 140.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 229.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 140.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 81.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 114.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 162.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 229.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 140.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 162.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 114.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 243.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 162.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 243.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 229.7 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 229.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 162.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 162.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 140.7 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 243.7 |
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 |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.0697 | 0.027 | 3 |
Ce3AsS3 (mp-675514) | 0.0582 | 0.024 | 3 |
Nd2SmS4 (mp-38901) | 0.0995 | 0.039 | 3 |
Ca(Ce2Se3)4 (mp-38870) | 0.0823 | 0.004 | 3 |
Ce2SmS4 (mp-37045) | 0.0821 | 0.025 | 3 |
La3S4 (mp-567) | 0.0079 | 0.023 | 2 |
Pr3S4 (mp-1449) | 0.0075 | 0.033 | 2 |
Nd3Te4 (mp-2204) | 0.0097 | 0.027 | 2 |
Yb4Sb3 (mp-1295) | 0.0028 | 0.000 | 2 |
Ce4Bi3 (mp-23252) | 0.0108 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Se |
Final Energy/Atom-5.9028 eV |
Corrected Energy-82.6385 eV
-82.6385 eV = -82.6385 eV (uncorrected energy)
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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)