Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.780 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.419 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoGeO3 + C + GeO2 + CoCO3 |
Band Gap1.345 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Os7C19SO19 (mp-648805) | 0.6127 | 0.215 | 4 |
| Os4C12SO12 (mp-667495) | 0.5795 | 0.194 | 4 |
| Co3Ge(CO)10 (mp-645902) | 0.5954 | 0.419 | 4 |
| Co4Ge(CO)13 (mp-652229) | 0.5169 | 0.425 | 4 |
| Fe3Te2(CO)9 (mp-652337) | 0.6143 | 0.585 | 4 |
| Ir3(CO)8 (mp-667400) | 0.6127 | 0.221 | 3 |
| CoSiC4Cl3O4 (mp-704362) | 0.6504 | 0.360 | 5 |
| H2Ru6C18SO20 (mp-720807) | 0.6736 | 0.186 | 5 |
| HOs6C18S2O19 (mp-707923) | 0.7361 | 0.207 | 5 |
| Fe2Co4Ge2(CO)21 (mp-652793) | 0.5929 | 0.511 | 5 |
| H4Ru3C9N2O9 (mp-720439) | 0.7084 | 0.222 | 5 |
| KGaCoC4Cl3O4 (mp-627383) | 0.7455 | 0.257 | 6 |
| Fe3PWC15BrO15 (mp-704755) | 0.5798 | 0.677 | 6 |
| Fe4Te2MoC14(SO7)2 (mp-683793) | 0.7268 | 0.584 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Ge_d C O |
Final Energy/Atom-7.2227 eV |
Corrected Energy-1427.3302 eV
-1427.3302 eV = -1328.9802 eV (uncorrected energy) - 53.3740 eV (MP Anion Correction) - 44.9760 eV (MP Advanced Correction)
|
|
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)