NaCrF4
NaCrF4 is a thermodynamically stable, insulating fluoride compound characterized by its structural diversity and wide electronic band gap.
About NaCrF4
NaCrF4 is a thermodynamically stable inorganic compound that exists as a wide-band-gap insulator. Its position on the convex hull suggests a robust structural configuration, making it a subject of interest for researchers investigating stable fluoride-based materials.
With multiple reported structures across various databases, this compound demonstrates significant structural diversity. Its insulating nature and stability profile position it as a candidate for specialized applications where electronic isolation and chemical resilience are required.
Key Properties
Cross-validated computational properties for NaCrF4, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaCrF4. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NaCrF4, 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 | 3.22 | 0.0000 | -6.175 | 3.40 |
| — | — | 1.48 | 0.0000 | -2.983 | — |
| P21/c (No. 14) | monoclinic | 1.19 | 0.0000 | -2.861 | — |
| P2/m (No. 10) | monoclinic | 1.13 | 0.0293 | -2.832 | — |
| — | — | 0.80 | 0.0555 | -2.927 | — |
| I-4m2 (No. 119) | tetragonal | 0.21 | 0.0720 | -2.789 | — |
| P-1 (No. 2) | triclinic | 1.05 | 0.0869 | -2.774 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.30 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.37 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.29 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.14 |
Applications
Where NaCrF4 is used.
Frequently Asked Questions
Common questions about NaCrF4, answered from cross-validated data.
What is NaCrF4?
NaCrF4 is a thermodynamically stable, insulating fluoride compound characterized by its structural diversity and wide electronic band gap.
What is NaCrF4 used for?
What is the band gap of NaCrF4?
Is NaCrF4 a metal, semiconductor, or insulator?
Is NaCrF4 thermodynamically stable?
What is the crystal structure of NaCrF4?
What is the density of NaCrF4?
How many polymorphs of NaCrF4 are known?
What elements does NaCrF4 contain?
Where does the data for NaCrF4 come from?
How It Compares
As a distinct fluoride compound, NaCrF4 serves as a foundational example of stable, wide-gap insulating materials within its chemical family, providing a benchmark for structural studies in complex metal-fluoride systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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