KCrF3
KCrF3 is a thermodynamically stable semiconducting fluoride compound known for its structural diversity.
About KCrF3
KCrF3 is a distinct ternary fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline material that has garnered significant interest for its structural diversity and potential in solid-state chemistry.
Its structural versatility is highlighted by the numerous reported configurations found across multiple databases. This material serves as a valuable subject for researchers investigating the interplay between transition metal centers and halide frameworks in complex inorganic systems.
Key Properties
Cross-validated computational properties for KCrF3, 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.
Reported Structures
Lowest-energy structures reported for KCrF3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.49 | 0.0000 | -6.233 | 3.42 |
| Ibam (No. 72) | orthorhombic | 0.16 | 0.0020 | -6.231 | 3.41 |
| I4/mcm (No. 140) | tetragonal | 1.57 | 0.0022 | -6.231 | 3.40 |
| I4/m (No. 87) | tetragonal | 1.97 | 0.0036 | -6.230 | 3.42 |
| P4/mmm (No. 123) | tetragonal | 0.71 | 0.0268 | -6.207 | 3.19 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0865 | -6.147 | 3.27 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.42 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.18 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.19 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.40 |
| I4/mcm (No. 140) | — | — | — | — | — |
Applications
Where KCrF3 is used.
Frequently Asked Questions
Common questions about KCrF3, answered from cross-validated data.
What is KCrF3?
KCrF3 is a thermodynamically stable semiconducting fluoride compound known for its structural diversity.
What is KCrF3 used for?
What is the band gap of KCrF3?
Is KCrF3 a metal, semiconductor, or insulator?
Is KCrF3 thermodynamically stable?
What is the crystal structure of KCrF3?
What is the density of KCrF3?
How many polymorphs of KCrF3 are known?
What elements does KCrF3 contain?
Where does the data for KCrF3 come from?
How It Compares
As a unique ternary fluoride, KCrF3 serves as a foundational example of stable semiconducting halides, providing a benchmark for understanding how potassium and chromium ions integrate into a stable lattice structure compared to simpler binary fluoride systems.
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).
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