CaCO2
CaCO2 has a DFT band gap of 0.08–3.12 eV across 50 reported structures in 5 space groups. Cross-validated across 3 computational databases.
CCaO
At a glance
Key Properties
Cross-validated computational properties for CaCO2, 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.
0.08–3.12 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.
0.046 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
50
3 databases, 5 space groups
Reference
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 0.08–3.12 eV across 50 reported structures.
More questions
Is CaCO2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.12 eV it is an insulator / wide-band-gap material.
Is CaCO2 thermodynamically stable?
CaCO2 has a lowest energy above hull of 0.046 eV/atom (metastable).
How many polymorphs of CaCO2 are known?
50 structures of CaCO2 are reported across 3 databases, spanning 5 distinct space groups.
What elements does CaCO2 contain?
CaCO2 contains C, Ca, and O (3 elements).
Where does the data for CaCO2 come from?
CaCO2 data is cross-referenced from latticegraph.
Reading
Related Research
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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