CaCO3
CaCO3 has a DFT band gap of 1.53–5.90 eV across 50 reported structures in 11 space groups; its reference structure is trigonal (R-3c (No. 167)). Cross-validated across 3 computational databases.
CCaO
At a glance
Key Properties
Cross-validated computational properties for CaCO3, 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.
1.53–5.90 eV
Range across DFT structures · ground state: insulator
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.
0.000 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.
Stable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
50
3 databases, 11 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaCO3. 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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CaCO3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 5.17 | 0.0000 | -2.410 | — |
| — | — | 5.17 | 0.0000 | -2.530 | — |
| R-3c (No. 167) | trigonal | 5.01 | 0.0000 | -7.904 | 2.70 |
| P21/c (No. 14) | monoclinic | 4.98 | 0.0009 | -7.903 | 2.71 |
| Pnma (No. 62) | orthorhombic | 4.19 | 0.0010 | -7.903 | 2.96 |
| P321 (No. 150) | trigonal | 5.04 | 0.0012 | -2.409 | — |
| P-1 (No. 2) | triclinic | 5.74 | 0.0027 | -7.901 | 2.85 |
| P-1 (No. 2) | triclinic | 4.93 | 0.0047 | -7.899 | 2.90 |
| — | — | 4.91 | 0.0050 | -2.525 | — |
| C2/c (No. 15) | monoclinic | 4.99 | 0.0056 | -2.405 | — |
| Pnma (No. 62) | orthorhombic | 4.24 | 0.0065 | -2.404 | — |
| P-1 (No. 2) | triclinic | 4.86 | 0.0067 | -7.897 | 2.77 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCO3.
Sol Gel
Procedure available · ceder_sol_gel
Intellectual Property
Patent Landscape
9 patents reference CaCO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 8420362 | In situ precipitation of calcium carbonate (CaCO3) by indigenous microorganisms to improve mechanical properti | — | — |
| 6093487 | Polymer/CaCO.sub.3 composite core/sheath particulates and hollow . CaCO.sub3 microbeads prepared therefrom | — | — |
| 8048932 | Fabrication method of CaCO3 nanoparticles using beads milling | — | — |
| 7485367 | CaCO3/SiO2.nH2O nanocomposite particles and SiO2.nH2O hollow-structures nanomaterials and synthesizing method | — | — |
| 7638017 | Filler or pigment or processed mineral for paper, in particular a pigment containing natural CaCO3, its manufa | — | — |
| 9598295 | Micronized CaCO3 slurry injection system for the remineralization of desalinated and fresh water | — | — |
| 11161088 | O2 scavenging CaCO3 treatment | — | — |
| 4283202 | Method and apparatus for burning CaCO.sub.3 and MgCO.sub.3 materials | — | — |
| 5756210 | Polymer/CaCO.sub.3 composite core/sheath particulates and hollow CaCO.sub.3 | — | — |
Reference
Frequently Asked Questions
Common questions about CaCO3, answered from cross-validated data.
What is the band gap of CaCO3?
CaCO3 has a DFT-computed band gap of 1.53–5.90 eV across 50 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is CaCO3 a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 5.90 eV (an insulator or wide-band-gap material).
Is CaCO3 thermodynamically stable?
Yes — CaCO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of CaCO3?
The reference structure of CaCO3 is trigonal symmetry, space group R-3c (No. 167).
How many polymorphs of CaCO3 are known?
50 structures of CaCO3 are reported across 3 databases, spanning 11 distinct space groups.
How is CaCO3 synthesized?
Literature-reported routes for CaCO3 include sol gel.
What elements does CaCO3 contain?
CaCO3 contains C, Ca, and O (3 elements).
Where does the data for CaCO3 come from?
CaCO3 data is cross-referenced from jarvis, oqmd, materials_project.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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