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-1.058 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.486 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 MauguinR3m [160] |
HallR 3 2" |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl4SiS4 (mp-8479) | 0.3999 | 0.000 | 3 |
Tl3SbS4 (mp-8378) | 0.4292 | 0.000 | 3 |
Rb5FeO4 (mp-770305) | 0.4547 | 0.000 | 3 |
Rb5FeO4 (mp-770716) | 0.4339 | 0.048 | 3 |
Tl4GeS4 (mp-17207) | 0.4467 | 0.000 | 3 |
RbPPbS4 (mp-638009) | 0.5278 | 0.000 | 4 |
Rb3Ce(PSe4)2 (mp-669351) | 0.5416 | 0.000 | 4 |
Ce2SiSeO4 (mp-542664) | 0.5434 | 0.015 | 4 |
CsK4GaO4 (mp-14429) | 0.5075 | 0.000 | 4 |
Tl2GePbS4 (mp-653561) | 0.4688 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6725 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.7058 | 0.011 | 2 |
TlCuHSeO5 (mp-696931) | 0.7077 | 0.025 | 5 |
TlCuHSO5 (mp-690725) | 0.6744 | 0.004 | 5 |
Li2FePO4F (mp-763745) | 0.7124 | 0.219 | 5 |
Sr6Li2Cr2N8O (mp-565485) | 0.6802 | 0.246 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.6612 | 0.052 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P Pb_d S |
Final Energy/Atom-4.3768 eV |
Corrected Energy-134.9752 eV
Uncorrected energy = -126.9272 eV
Composition-based energy adjustment (-0.503 eV/atom x 16.0 atoms) = -8.0480 eV
Corrected energy = -134.9752 eV
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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)