material
Co3C10ClO9
ID:
mp-562584
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-0.719 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.457 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + CoCl2 + CO2 + C |
Band Gap2.108 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 |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
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
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 271.6 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 101.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 135.8 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 249.3 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 240.8 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 120.4 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 271.6 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 271.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 271.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 203.7 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 240.8 |
| MgO (mp-1265) | <1 1 0> | <1 -1 0> | 177.3 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 138.2 |
| C (mp-66) | <1 0 0> | <0 1 0> | 101.3 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.4 |
| Ga2O3 (mp-886) | <1 1 -1> | <0 1 -1> | 245.0 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 249.3 |
| ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 262.3 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 271.6 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 271.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 240.8 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 271.6 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 262.3 |
| Mg (mp-153) | <1 0 0> | <1 0 1> | 249.3 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.4 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 271.6 |
| CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 120.4 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 271.6 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 135.8 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 271.6 |
| MgF2 (mp-1249) | <1 0 0> | <1 1 -1> | 144.9 |
| WS2 (mp-224) | <1 0 1> | <0 0 1> | 135.8 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 271.6 |
| WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 243.0 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 -1> | 245.0 |
| ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 120.4 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 271.6 |
| Cu (mp-30) | <1 1 1> | <1 0 1> | 249.3 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 1 -1> | 245.0 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 203.7 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 249.3 |
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 |
|---|---|---|---|
| Co3C10O9 (mp-647768) | 0.3204 | 0.484 | 3 |
| Co3C10O9 (mp-705042) | 0.3147 | 0.485 | 3 |
| Os(CO)4 (mp-679947) | 0.5160 | 0.226 | 3 |
| Os(CO)4 (mp-640748) | 0.5182 | 0.214 | 3 |
| Ru(CO)4 (mp-652407) | 0.5237 | 0.221 | 3 |
| RuC4(IO2)2 (mp-672184) | 0.6277 | 0.111 | 4 |
| Os3C12(IO6)2 (mp-621944) | 0.6382 | 0.170 | 4 |
| Fe4Pb(CO)16 (mp-652092) | 0.5188 | 0.707 | 4 |
| Fe4Sn(CO)16 (mp-706411) | 0.5731 | 0.678 | 4 |
| Os2Pt(CO)9 (mp-650695) | 0.5713 | 0.220 | 4 |
| H2Ru6C18SO20 (mp-720807) | 0.7362 | 0.183 | 5 |
| TlFeC3NO4 (mp-24986) | 0.7382 | 0.678 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co C Cl O |
Final Energy/Atom-7.1295 eV |
Corrected Energy-351.8424 eV
-351.8424 eV = -327.9572 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 11.2440 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 200825
Submitted by
User remarks:
- Nonacarbonyl-mue3-carbidochlorotriangulo-tricobalt
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)