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-1.588 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.999 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.95 | 0.00 | 0.00 |
0.00 | 2.95 | -0.00 |
0.00 | -0.00 | 3.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.12 | 0.00 | 0.00 |
0.00 | 9.12 | -0.00 |
0.00 | -0.00 | 8.84 |
Polycrystalline dielectric constant
εpoly∞
2.97
|
Polycrystalline dielectric constant
εpoly
9.02
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K4CdCl6 (mp-23392) | 0.1311 | 0.000 | 3 |
Rb6Cl4O (mp-29468) | 0.1377 | 0.000 | 3 |
K4MnBr6 (mp-29637) | 0.1469 | 0.000 | 3 |
Rb4CdCl6 (mp-22930) | 0.1435 | 0.000 | 3 |
Sr4PdO6 (mp-29775) | 0.1465 | 0.000 | 3 |
KRb3CdCl6 (mp-570158) | 0.1876 | 0.000 | 4 |
Sr3EuRhO6 (mp-505615) | 0.2398 | 0.000 | 4 |
Sr3CdPtO6 (mp-10392) | 0.2261 | 0.000 | 4 |
Sr3CdIrO6 (mp-15269) | 0.2400 | 0.000 | 4 |
K3NaFeCl6 (mp-23125) | 0.2562 | 0.010 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pb_d Br |
Final Energy/Atom-3.1437 eV |
Corrected Energy-75.5693 eV
Uncorrected energy = -69.1613 eV
Composition-based energy adjustment (-0.534 eV/atom x 12.0 atoms) = -6.4080 eV
Corrected energy = -75.5693 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)