CaCO2
CaCO2 has a DFT band gap of 1.00 eV across 1 reported structure in 1 space group; its reference structure is tetragonal (P4mm (No. 99)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for CaCO2, aggregated across 1 database.
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 CaCO2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (jarvis) reports a hull energy for CaCO2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CaCO2, 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. |
|---|---|---|---|---|---|
| P4mm (No. 99) | tetragonal | 1.00 | 1.1481 | -1.177 | — |
Frequently Asked Questions
Common questions about CaCO2, answered from cross-validated data.
What is the band gap of CaCO2?
CaCO2 has a DFT-computed band gap of 1.00 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is CaCO2 a metal, semiconductor, or insulator?
Is CaCO2 thermodynamically stable?
What is the crystal structure of CaCO2?
What elements does CaCO2 contain?
Where does the data for CaCO2 come from?
Related Research
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)
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