CaF2
fluorite · fluorspar
Fluorite is a naturally occurring mineral composed of calcium and fluorine that is widely recognized for its diverse range of colors and crystalline structure. It serves as a primary source of fluorine and is utilized extensively in industrial processes to lower the melting point of materials during manufacturing.
Key Properties
Cross-validated computational properties for fluorite, 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.
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.
Reported Structures
Lowest-energy structures reported for CaF2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 7.12 | 0.0000 | -8.652 | 3.09 |
| Pnma (No. 62) | orthorhombic | 7.47 | 0.0346 | -8.618 | 3.51 |
| Pmc21 (No. 26) | orthorhombic | 6.25 | 0.1823 | -8.470 | 2.95 |
| P4/mmm (No. 123) | tetragonal | 5.14 | 0.2403 | -8.412 | 3.05 |
| P1 (No. 1) | Triclinic | — | — | — | 2.86 |
| Pnma (No. 62) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.79 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.31 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.00 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.21 |
Applications
Where fluorite is used.
Frequently Asked Questions
Common questions about fluorite, answered from cross-validated data.
What is CaF2?
Fluorite is a naturally occurring mineral composed of calcium and fluorine that is widely recognized for its diverse range of colors and crystalline structure. It serves as a primary source of fluorine and is utilized extensively in industrial processes to lower the melting point of materials during manufacturing.
What is CaF2 used for?
What is the band gap of CaF2?
Is CaF2 a metal, semiconductor, or insulator?
Is CaF2 thermodynamically stable?
What is the crystal structure of CaF2?
What is the density of CaF2?
How many polymorphs of CaF2 are known?
What elements does CaF2 contain?
Where does the data for CaF2 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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