Final Magnetic Moment0.001 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-3.084 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.678 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 [161] |
HallR 3 2"c |
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 |
---|---|---|---|
Ca11Cr7O28 (mp-694886) | 0.6740 | 0.107 | 3 |
Ca3(AsO4)2 (mp-530449) | 0.5002 | 0.000 | 3 |
Ca3(PO4)2 (mp-531132) | 0.4461 | 0.003 | 3 |
Ca9Co(PO4)7 (mp-851050) | 0.1716 | 0.003 | 4 |
Sr9TmV7O28 (mp-565570) | 0.0646 | 0.000 | 4 |
Ca9Fe(PO4)7 (mp-566672) | 0.2266 | 0.029 | 4 |
Sr9YbV7O28 (mp-566140) | 0.2053 | 0.000 | 4 |
Ca9Cr(PO4)7 (mvc-16550) | 0.2414 | 0.000 | 4 |
NaCa9Co(PO4)7 (mp-699583) | 0.4527 | 0.006 | 5 |
KCa9Co(PO4)7 (mp-699567) | 0.4185 | 0.027 | 5 |
Ca8V7ZnBiO28 (mp-743771) | 0.4306 | 0.009 | 5 |
Na2Ca17V2(PO4)14 (mp-706342) | 0.3336 | 0.000 | 5 |
KCa9Mg(PO4)7 (mp-9468) | 0.4469 | 0.000 | 5 |
Na2Sr2Al2PO4F9 (mp-558954) | 0.7221 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Sr_sv Lu_3 V_pv O |
Final Energy/Atom-7.3150 eV |
Corrected Energy-720.6249 eV
Uncorrected energy = -658.3529 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Composition-based energy adjustment (-1.700 eV/atom x 14.0 atoms) = -23.8000 eV
Corrected energy = -720.6249 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)