SrCrF4
SrCrF4 is a thermodynamically stable, wide-band-gap insulating inorganic compound composed of strontium, chromium, and fluorine.
About SrCrF4
SrCrF4 is a distinct fluoride material characterized by its wide-band-gap insulating electronic profile. Its position on the convex hull confirms that it is a thermodynamically stable phase, making it a robust candidate for fundamental materials research.
With multiple reported structural variations across major databases, this compound represents a well-documented inorganic system. Its stable nature and insulating behavior provide a foundation for investigating complex fluoride-based architectures in solid-state chemistry.
Key Properties
Cross-validated computational properties for SrCrF4, 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 SrCrF4. 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 SrCrF4, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 1.92 | 0.0000 | -6.710 | 4.07 |
| — | — | 1.85 | 0.0197 | -3.374 | — |
| I4/mcm (No. 140) | tetragonal | 1.74 | 0.0336 | -3.270 | — |
| C2/m (No. 12) | monoclinic | 1.76 | 0.0688 | -3.235 | — |
| I4/mcm (No. 140) | tetragonal | 2.33 | 0.1418 | -6.568 | 3.91 |
| Ibam (No. 72) | orthorhombic | 2.72 | 0.1610 | -6.549 | 4.03 |
| — | — | 0.00 | 0.1982 | -3.195 | — |
| I-4c2 (No. 120) | tetragonal | — | — | — | 4.07 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.07 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.08 |
| Ibam (No. 72) | orthorhombic | — | — | — | 4.10 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.89 |
Applications
Where SrCrF4 is used.
Frequently Asked Questions
Common questions about SrCrF4, answered from cross-validated data.
What is SrCrF4?
SrCrF4 is a thermodynamically stable, wide-band-gap insulating inorganic compound composed of strontium, chromium, and fluorine.
What is SrCrF4 used for?
What is the band gap of SrCrF4?
Is SrCrF4 a metal, semiconductor, or insulator?
Is SrCrF4 thermodynamically stable?
What is the crystal structure of SrCrF4?
What is the density of SrCrF4?
How many polymorphs of SrCrF4 are known?
What elements does SrCrF4 contain?
Where does the data for SrCrF4 come from?
How It Compares
As a unique fluoride system, SrCrF4 serves as a benchmark for stability within its chemical family. While it stands as a standalone entry in this context, its thermodynamic reliability and structural diversity make it a key reference point for understanding the behavior of strontium-chromium-fluoride phases.
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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