Ba2YCr3O7
Ba2YCr3O7 is a metastable semiconducting oxide composed of barium, yttrium, chromium, and oxygen.
About Ba2YCr3O7
Ba2YCr3O7 is a complex oxide featuring barium, yttrium, and chromium. As a semiconducting material, it occupies a specialized niche in solid-state chemistry where electronic properties are dictated by its intricate lattice arrangement. Its existence as a metastable phase makes it a subject of significant interest for synthesis studies and fundamental materials characterization.
Because it is not a naturally occurring mineral, this compound is primarily synthesized in laboratory environments to explore its structural behavior. Its metastable nature suggests that precise control over processing conditions is essential to stabilize its specific atomic configuration, providing researchers with a unique platform to study phase transitions and electronic behavior in multi-component oxides.
Key Properties
Cross-validated computational properties for Ba2YCr3O7, 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 Ba2YCr3O7, 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. |
|---|---|---|---|---|---|
| Pmmm (No. 47) | orthorhombic | 0.01 | 0.0563 | -8.393 | 5.68 |
| Fmmm (No. 69) | orthorhombic | 0.71 | 0.0688 | -8.380 | 5.62 |
| Pmm2 (No. 25) | orthorhombic | 0.64 | 0.0694 | -8.380 | 5.65 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 5.62 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 5.91 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 6.10 |
| Pmmm (No. 47) | — | — | — | — | — |
Applications
Where Ba2YCr3O7 is used.
Frequently Asked Questions
Common questions about Ba2YCr3O7, answered from cross-validated data.
What is Ba2YCr3O7?
Ba2YCr3O7 is a metastable semiconducting oxide composed of barium, yttrium, chromium, and oxygen.
What is Ba2YCr3O7 used for?
What is the band gap of Ba2YCr3O7?
Is Ba2YCr3O7 a metal, semiconductor, or insulator?
Is Ba2YCr3O7 thermodynamically stable?
What is the crystal structure of Ba2YCr3O7?
What is the density of Ba2YCr3O7?
How many polymorphs of Ba2YCr3O7 are known?
What elements does Ba2YCr3O7 contain?
Where does the data for Ba2YCr3O7 come from?
How It Compares
As a complex oxide with limited structural analogs in its immediate chemical family, Ba2YCr3O7 serves as a distinct case study for how transition metal coordination influences semiconducting behavior in metastable 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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