CaFNa2O4P
This compound is a complex inorganic salt containing calcium, sodium, phosphorus, and fluorine. It is primarily studied in the context of advanced materials science and bioceramics due to the presence of phosphate and fluoride ions.
CaFNaOP
Overview
Key Properties
Cross-validated computational properties for CaFNa2O4P, 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.
4.22–4.75 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaFNa2O4P. 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: medium
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.
1
materials_project
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 CaFNa2O4P, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.75 | 0.0000 | -6.561 | 2.79 |
| Cm (No. 8) | monoclinic | 4.22 | 0.0267 | -6.535 | 2.77 |
| No. 0 | unknown | — | — | — | 0.45 |
| — | — | — | — | — | — |
Uses
Applications
Where CaFNa2O4P is used.
Biomedical researchMaterials science studiesDental material development
Reference
Frequently Asked Questions
Common questions about CaFNa2O4P, answered from cross-validated data.
What is CaFNa2O4P?
This compound is a complex inorganic salt containing calcium, sodium, phosphorus, and fluorine. It is primarily studied in the context of advanced materials science and bioceramics due to the presence of phosphate and fluoride ions.
What is CaFNa2O4P used for?
CaFNa2O4P is used in biomedical research, materials science studies, and dental material development.
What is the band gap of CaFNa2O4P?
CaFNa2O4P has a DFT-computed band gap of 4.22–4.75 eV across 4 reported structures.
Is CaFNa2O4P a metal, semiconductor, or insulator?
With a wide band gap up to 4.75 eV it is an insulator / wide-band-gap material.
Is CaFNa2O4P thermodynamically stable?
Yes — CaFNa2O4P sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaFNa2O4P?
The lowest-energy reported polymorph of CaFNa2O4P is monoclinic symmetry, space group P21/c (No. 14).
What is the density of CaFNa2O4P?
The computed density of the ground-state structure of CaFNa2O4P is 2.79 g/cm³.
How many polymorphs of CaFNa2O4P are known?
4 structures of CaFNa2O4P are reported across 3 databases, spanning 3 distinct space groups.
What elements does CaFNa2O4P contain?
CaFNa2O4P contains Ca, F, Na, O, and P (5 elements).
Where does the data for CaFNa2O4P come from?
CaFNa2O4P data is cross-referenced from materials_project, cod, alexandria.
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).
- alexandria — Data from alexandria.
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