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-1.885 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.235 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs3Ca2Cl7 + CsClO4 |
Band Gap2.757 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 [2] |
Hall-P 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%)
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 |
---|---|---|---|
K4N2O5 (mp-677509) | 0.6249 | 0.035 | 3 |
RbTlF4 (mp-27210) | 0.6885 | 0.000 | 3 |
NaSb3F10 (mp-27573) | 0.6919 | 0.000 | 3 |
Ba2V2F11 (mvc-10001) | 0.6521 | 0.074 | 3 |
Ba2Mo2F11 (mvc-10034) | 0.5708 | 0.087 | 3 |
Rb3Sc(HO)6 (mp-541483) | 0.6234 | 0.020 | 4 |
BaMgSbF7 (mvc-10357) | 0.5956 | 0.070 | 4 |
BaZnSbF7 (mvc-10400) | 0.5728 | 0.056 | 4 |
BaCaFeF7 (mvc-10626) | 0.5995 | 0.035 | 4 |
BaCaMnF7 (mvc-10628) | 0.4972 | 0.178 | 4 |
TiF4 (mvc-13239) | 0.4706 | 0.075 | 2 |
WF4 (mvc-14582) | 0.5937 | 0.060 | 2 |
SnF3 (mvc-14464) | 0.6715 | 0.098 | 2 |
VF5 (mp-765932) | 0.6799 | 0.010 | 2 |
VF5 (mp-765783) | 0.6579 | 0.009 | 2 |
KMnH4Cl3O2 (mp-743617) | 0.7099 | 0.000 | 5 |
AlH2PbO2F3 (mp-643387) | 0.7148 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ca_sv Cl O |
Final Energy/Atom-3.8069 eV |
Corrected Energy-35.6361 eV
Uncorrected energy = -34.2621 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -35.6361 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)