LiCuCO3
This compound is a complex inorganic carbonate containing lithium and copper. It is primarily studied in academic research settings for its structural properties and potential behavior in solid-state chemistry.
CCuLiO
Overview
Key Properties
Cross-validated computational properties for LiCuCO3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.33–2.53 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.043 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
31
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiCuCO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Ibca (No. 73) | orthorhombic | 2.53 | 0.0432 | -6.698 | 3.44 |
| Cmme (No. 67) | orthorhombic | 1.85 | 0.0469 | -6.694 | 2.97 |
| Pc (No. 7) | monoclinic | 2.09 | 0.0738 | -6.667 | 3.28 |
| P-1 (No. 2) | triclinic | 1.87 | 0.0790 | -6.662 | 3.27 |
| P1 (No. 1) | triclinic | 1.60 | 0.0868 | -6.654 | 3.57 |
| P-6 (No. 174) | hexagonal | 1.46 | 0.0923 | -6.649 | 3.57 |
| P21/c (No. 14) | monoclinic | 1.75 | 0.1085 | -6.632 | 3.13 |
| P1 (No. 1) | triclinic | 1.47 | 0.1110 | -6.630 | 3.49 |
| P-6 (No. 174) | hexagonal | 1.16 | 0.1263 | -6.615 | 3.54 |
| P-1 (No. 2) | triclinic | 1.08 | 0.5970 | -6.144 | 3.27 |
| P-1 (No. 2) | triclinic | 0.33 | 2.9488 | -3.792 | 3.27 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 3.00 |
Uses
Applications
Where LiCuCO3 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about LiCuCO3, answered from cross-validated data.
What is LiCuCO3?
This compound is a complex inorganic carbonate containing lithium and copper. It is primarily studied in academic research settings for its structural properties and potential behavior in solid-state chemistry.
More questions
What is LiCuCO3 used for?
LiCuCO3 is used in materials science research and solid-state chemistry studies.
What is the band gap of LiCuCO3?
LiCuCO3 has a DFT-computed band gap of 0.33–2.53 eV across 31 reported structures.
Is LiCuCO3 a metal, semiconductor, or insulator?
With a band gap up to 2.53 eV it is a semiconductor.
Is LiCuCO3 thermodynamically stable?
LiCuCO3 has a lowest energy above hull of 0.043 eV/atom (metastable).
What is the crystal structure of LiCuCO3?
The lowest-energy reported polymorph of LiCuCO3 is orthorhombic symmetry, space group Ibca (No. 73).
What is the density of LiCuCO3?
The computed density of the ground-state structure of LiCuCO3 is 3.44 g/cm³.
How many polymorphs of LiCuCO3 are known?
31 structures of LiCuCO3 are reported across 3 databases, spanning 7 distinct space groups.
What elements does LiCuCO3 contain?
LiCuCO3 contains C, Cu, Li, and O (4 elements).
Where does the data for LiCuCO3 come from?
LiCuCO3 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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