CaMgAsO4F
CaMgAsO4F is a thermodynamically stable, insulating inorganic compound containing calcium, magnesium, arsenic, oxygen, and fluorine.
About CaMgAsO4F
CaMgAsO4F is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material residing on the convex hull, it represents a robust structural arrangement that maintains integrity under standard conditions. Its composition, incorporating calcium, magnesium, arsenic, oxygen, and fluorine, suggests a multifaceted crystalline framework that is of significant interest for fundamental materials science studies. The wide-band-gap nature of this compound positions it as a candidate for applications requiring stable dielectric or insulating properties. Its existence across multiple reported structures highlights a versatile structural chemistry that warrants further investigation into its physical and chemical behavior.
Key Properties
Cross-validated computational properties for CaMgAsO4F, 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 CaMgAsO4F, 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/c (No. 15) | monoclinic | 3.93 | 0.0000 | -6.637 | 3.63 |
| Cc (No. 9) | monoclinic | 3.75 | 0.0002 | -6.637 | 3.63 |
| No. 0 | unknown | — | — | — | 0.95 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
Applications
Where CaMgAsO4F is used.
Frequently Asked Questions
Common questions about CaMgAsO4F, answered from cross-validated data.
What is CaMgAsO4F?
CaMgAsO4F is a thermodynamically stable, insulating inorganic compound containing calcium, magnesium, arsenic, oxygen, and fluorine.
What is CaMgAsO4F used for?
What is the band gap of CaMgAsO4F?
Is CaMgAsO4F a metal, semiconductor, or insulator?
Is CaMgAsO4F thermodynamically stable?
What is the crystal structure of CaMgAsO4F?
What is the density of CaMgAsO4F?
How many polymorphs of CaMgAsO4F are known?
What elements does CaMgAsO4F contain?
Where does the data for CaMgAsO4F come from?
How It Compares
As a unique inorganic phase, CaMgAsO4F stands as a distinct, thermodynamically stable entity within the broader landscape of complex oxyfluoride and arsenate materials, serving as a reference point for future structural exploration in this chemical space.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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