LiCuCO3
LiCuCO3 is a metastable, semiconducting inorganic compound containing lithium, copper, carbon, and oxygen.
About LiCuCO3
LiCuCO3 is a semiconducting material composed of lithium, copper, carbon, and oxygen. As a metastable phase, it represents a complex arrangement within its chemical system, offering unique structural insights for researchers studying unconventional inorganic compounds. Its electronic properties suggest potential utility in specialized electronic or sensing applications where semiconducting behavior is required. The material is notable for its structural diversity, with numerous reported configurations documented across multiple databases, highlighting the intricate landscape of its atomic bonding. This structural richness makes it a subject of interest for those investigating phase stability and the synthesis of non-equilibrium materials.
Key Properties
Cross-validated computational properties for LiCuCO3, aggregated across 2 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiCuCO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.35 | 0.0259 | -1.449 | — |
| Ibca (No. 73) | orthorhombic | 2.46 | 0.0432 | -6.698 | 3.44 |
| Cmme (No. 67) | orthorhombic | 1.70 | 0.0469 | -6.694 | 2.97 |
| P-6 (No. 174) | hexagonal | 1.82 | 0.0683 | -1.406 | — |
| Pc (No. 7) | monoclinic | 2.03 | 0.0738 | -6.667 | 3.28 |
| P-1 (No. 2) | triclinic | 1.87 | 0.0790 | -6.662 | 3.27 |
| P1 (No. 1) | triclinic | 1.59 | 0.0868 | -6.654 | 3.57 |
| P-6 (No. 174) | hexagonal | 1.46 | 0.0923 | -6.649 | 3.57 |
| P21/c (No. 14) | monoclinic | 1.61 | 0.1085 | -6.632 | 3.13 |
| P1 (No. 1) | triclinic | 1.36 | 0.1110 | -6.630 | 3.49 |
| P-6 (No. 174) | hexagonal | 1.14 | 0.1263 | -6.615 | 3.54 |
| P-1 (No. 2) | triclinic | 1.08 | 0.5970 | -6.144 | 3.27 |
Applications
Where LiCuCO3 is used.
Frequently Asked Questions
Common questions about LiCuCO3, answered from cross-validated data.
What is LiCuCO3?
LiCuCO3 is a metastable, semiconducting inorganic compound containing lithium, copper, carbon, and oxygen.
What is LiCuCO3 used for?
What is the band gap of LiCuCO3?
Is LiCuCO3 a metal, semiconductor, or insulator?
Is LiCuCO3 thermodynamically stable?
What is the crystal structure of LiCuCO3?
What is the density of LiCuCO3?
How many polymorphs of LiCuCO3 are known?
What elements does LiCuCO3 contain?
Where does the data for LiCuCO3 come from?
How It Compares
As a unique inorganic compound, LiCuCO3 occupies a distinct space in materials science research. Unlike more common, highly stable oxides, its metastable nature provides a specific case study in how complex stoichiometry can be stabilized under controlled conditions, serving as a benchmark for understanding the structural evolution of lithium-copper-based systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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