Final Magnetic Moment0.000 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-1.992 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
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 |
---|---|---|---|
SbClO (mp-989196) | 0.6708 | 0.045 | 3 |
SrHI (mp-24205) | 0.6481 | 0.000 | 3 |
PuBrO (mp-27982) | 0.6785 | 0.000 | 3 |
SrIF (mp-23046) | 0.6470 | 0.000 | 3 |
BaFeS (mp-1096808) | 0.6450 | 0.672 | 3 |
CePRuO (mp-21372) | 0.0926 | 0.000 | 4 |
CeNiAsO (mp-1079455) | 0.1350 | 0.529 | 4 |
NdAsRuO (mp-1080453) | 0.1541 | 0.000 | 4 |
SmCoAsO (mp-1091397) | 0.1261 | 0.271 | 4 |
NdCoAsO (mp-1086665) | 0.1482 | 0.268 | 4 |
PbO (mp-672237) | 0.4999 | 0.000 | 2 |
BaO (mp-7487) | 0.6349 | 0.132 | 2 |
SnO (mp-545820) | 0.4921 | 0.001 | 2 |
SnO (mp-2097) | 0.4869 | 0.000 | 2 |
PbO (mp-19921) | 0.4706 | 0.001 | 2 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.7333 | 0.208 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.5383 | 0.007 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.7071 | 0.154 | 5 |
Np (mp-7098) | 0.6968 | 0.079 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 P Os_pv O |
Final Energy/Atom-8.4090 eV |
Corrected Energy-68.6457 eV
Uncorrected energy = -67.2717 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -68.6457 eV
|
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)