Final Magnetic Moment0.020 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-0.674 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.469 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + Co9S8 + CO2 + C |
Band Gap1.480 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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 |
---|---|---|---|
Co4Si(CO)14 (mp-651279) | 0.6761 | 0.537 | 4 |
Ru5C14(SO7)2 (mp-650978) | 0.6645 | 0.185 | 4 |
Os4C13S2O13 (mp-648263) | 0.6560 | 0.170 | 4 |
Co3Ge(CO)10 (mp-645902) | 0.5990 | 0.436 | 4 |
Fe6Ge2(CO)23 (mp-653817) | 0.6508 | 0.706 | 4 |
P2Os4C15O13F6 (mp-667424) | 0.7042 | 0.304 | 5 |
H2Ru6C18SO20 (mp-720807) | 0.6383 | 0.183 | 5 |
Fe2Co4Ge2(CO)21 (mp-652793) | 0.5067 | 0.537 | 5 |
HOs6C18S2O19 (mp-707923) | 0.6455 | 0.203 | 5 |
PRu5C16(O5F)3 (mp-667366) | 0.6817 | 0.255 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co C S O |
Final Energy/Atom-7.1544 eV |
Corrected Energy-864.7500 eV
-864.7500 eV = -801.2891 eV (uncorrected energy) - 33.4769 eV (MP Anion Correction) - 29.9840 eV (MP Advanced Correction)
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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)