Final Magnetic Moment0.162 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-0.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKPb2 + Cs4Pb9 + Pb |
Band Gap0.739 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 [1] |
HallP 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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce7(GePd2)2 (mp-683992) | 0.4669 | 0.201 | 3 |
SrLa5F17 (mp-675492) | 0.5840 | 0.023 | 3 |
Sc3Re2Si3 (mp-671510) | 0.5834 | 0.134 | 3 |
UCo5Si3 (mp-541830) | 0.5720 | 0.018 | 3 |
CsNaGe2 (mp-29566) | 0.5621 | 0.000 | 3 |
K2SrCdSb2 (mp-863758) | 0.7367 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7362 | 0.000 | 4 |
Cs4Pb9 (mp-574070) | 0.3612 | 0.000 | 2 |
Mg4Si3 (mp-1074500) | 0.4022 | 0.165 | 2 |
Mg4Si3 (mp-1074388) | 0.4515 | 0.266 | 2 |
Mg3Si4 (mp-1075267) | 0.4283 | 0.216 | 2 |
Mg5Si9 (mp-1075655) | 0.4551 | 0.290 | 2 |
Rb (mp-640416) | 0.5979 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv K_sv Pb_d |
Final Energy/Atom-3.0444 eV |
Corrected Energy-158.3102 eV
-158.3102 eV = -158.3102 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)