CaCO
This compound is an inorganic substance composed of calcium, carbon, and oxygen. It is primarily studied in the context of fundamental chemical research and specialized material synthesis.
CCaO
Overview
Key Properties
Cross-validated computational properties for CaCO, aggregated across 4 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.
3.82 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.
0.328 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
64
4 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaCO, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 3.82 | 0.3284 | -7.984 | 2.70 |
| R-3c (No. 167) | trigonal | — | — | — | 0.31 |
| No. 0 | unknown | — | — | — | 0.30 |
| No. 0 | unknown | — | — | — | 0.30 |
| No. 0 | unknown | — | — | — | 0.30 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 1.81 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 1.66 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 1.99 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.42 |
| R-3c (No. 167) | trigonal | — | — | — | 0.31 |
Uses
Applications
Where CaCO is used.
Fundamental chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about CaCO, answered from cross-validated data.
What is CaCO?
This compound is an inorganic substance composed of calcium, carbon, and oxygen. It is primarily studied in the context of fundamental chemical research and specialized material synthesis.
More questions
What is CaCO used for?
CaCO is used in fundamental chemical research and materials science studies.
What is the band gap of CaCO?
CaCO has a DFT-computed band gap of 3.82 eV across 64 reported structures.
Is CaCO a metal, semiconductor, or insulator?
With a wide band gap up to 3.82 eV it is an insulator / wide-band-gap material.
Is CaCO thermodynamically stable?
CaCO has a lowest energy above hull of 0.328 eV/atom (above hull).
What is the crystal structure of CaCO?
The lowest-energy reported polymorph of CaCO is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of CaCO?
The computed density of the ground-state structure of CaCO is 2.70 g/cm³.
How many polymorphs of CaCO are known?
64 structures of CaCO are reported across 4 databases, spanning 8 distinct space groups.
What elements does CaCO contain?
CaCO contains C, Ca, and O (3 elements).
Where does the data for CaCO come from?
CaCO data is cross-referenced from materials_project, cod, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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