material
Co6Ge2(CO)19
ID:
mp-650858
DOI:
10.17188/1281004
Final Magnetic Moment-0.001 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 / Atom0.418 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 + CoCO3 + C + GeO2 |
Band Gap1.347 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 |
X-Ray Diffraction
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Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Co4Si(CO)14 (mp-651279) | 0.6916 | 0.521 | 4 |
| Co4Ge(CO)13 (mp-652229) | 0.5418 | 0.424 | 4 |
| Co3Ge(CO)10 (mp-645902) | 0.5970 | 0.418 | 4 |
| Fe3C9(SO5)2 (mp-654299) | 0.6915 | 0.593 | 4 |
| Fe6Ge2(CO)23 (mp-653817) | 0.6875 | 0.646 | 4 |
| Fe2Co4Ge2(CO)21 (mp-652793) | 0.5806 | 0.510 | 5 |
| HOs6C18S2O19 (mp-707923) | 0.6646 | 0.203 | 5 |
| GeOs2C8(ClO2)4 (mp-648843) | 0.7015 | 0.153 | 5 |
| Fe3PWC15BrO15 (mp-704755) | 0.6536 | 0.676 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
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)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 49719
Submitted by
User remarks:
- High pressure experimental phase
- Germanium carbonyl cobalt (2/19/6)
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)