material
Co3C10ClO9
ID:
mp-623047
DOI:
10.17188/1278176
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 OrderingNon-magnetic |
Formation Energy / Atom-0.718 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.442 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 + C + CoCl2 + CO2 |
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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 |
|---|---|---|---|
| Os4C13S2O13 (mp-648263) | 0.6241 | 0.173 | 4 |
| Fe4Pb(CO)16 (mp-652092) | 0.5394 | 0.631 | 4 |
| Fe6Sn2(CO)23 (mp-653267) | 0.5641 | 0.620 | 4 |
| Os2Pt(CO)9 (mp-650695) | 0.6291 | 0.218 | 4 |
| Co8C24(SO7)3 (mp-651461) | 0.6061 | 0.461 | 4 |
| Os(CO)4 (mp-640748) | 0.6829 | 0.217 | 3 |
| Os6C19O20 (mp-648157) | 0.6402 | 0.223 | 3 |
| Os(CO)4 (mp-679947) | 0.6621 | 0.229 | 3 |
| Ir3(CO)8 (mp-667545) | 0.5500 | 0.213 | 3 |
| Co3C10O9 (mp-647768) | 0.5981 | 0.467 | 3 |
| POs6C18ClO18 (mp-652744) | 0.7067 | 0.208 | 5 |
| P2Os4C15O13F6 (mp-667424) | 0.7300 | 0.295 | 5 |
| HOs6C18S2O19 (mp-707923) | 0.6752 | 0.207 | 5 |
| Fe2Co4Ge2(CO)21 (mp-652793) | 0.6866 | 0.511 | 5 |
| CoHRu3(CO)13 (mp-735485) | 0.5577 | 0.266 | 5 |
| Fe3PWC15BrO15 (mp-704755) | 0.6872 | 0.677 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co C Cl O |
Final Energy/Atom-7.1230 eV |
Corrected Energy-351.5422 eV
-351.5422 eV = -327.6570 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
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)