BaCs2O7P2
BaCs2O7P2 is a thermodynamically stable, insulating phosphate material composed of barium, cesium, oxygen, and phosphorus.
About BaCs2O7P2
BaCs2O7P2 is a complex phosphate compound featuring barium and cesium cations. As a wide-band-gap insulator, it exhibits robust electronic properties that make it a subject of interest for materials science research into stable inorganic frameworks.
Its position on the convex hull indicates that this material is thermodynamically stable. This stability is a key factor for its potential integration into specialized solid-state applications where structural integrity is paramount.
Key Properties
Cross-validated computational properties for BaCs2O7P2, aggregated across 2 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 BaCs2O7P2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for BaCs2O7P2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for BaCs2O7P2, 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 | 4.65 | 0.0000 | -6.986 | 4.09 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.31 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCs2O7P2.
Applications
Where BaCs2O7P2 is used.
Frequently Asked Questions
Common questions about BaCs2O7P2, answered from cross-validated data.
What is BaCs2O7P2?
BaCs2O7P2 is a thermodynamically stable, insulating phosphate material composed of barium, cesium, oxygen, and phosphorus.
What is BaCs2O7P2 used for?
What is the band gap of BaCs2O7P2?
Is BaCs2O7P2 a metal, semiconductor, or insulator?
Is BaCs2O7P2 thermodynamically stable?
What is the crystal structure of BaCs2O7P2?
What is the density of BaCs2O7P2?
How many polymorphs of BaCs2O7P2 are known?
How is BaCs2O7P2 synthesized?
What elements does BaCs2O7P2 contain?
Where does the data for BaCs2O7P2 come from?
How It Compares
As a member of the broader family of barium-cesium phosphates, this compound serves as a distinct example of how alkaline earth and alkali metals can be combined with polyanionic groups to create stable, insulating crystalline structures.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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