Ba2Cl1P1
Ba2Cl1P1 is a stable, semiconducting inorganic compound containing barium, chlorine, and phosphorus.
About Ba2Cl1P1
Ba2Cl1P1 is a complex inorganic compound composed of barium, chlorine, and phosphorus. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that is well-suited for further investigation into its electronic properties.
This material functions as a semiconductor, positioning it as a candidate for specialized electronic applications. Its existence across multiple reported structures suggests a versatile structural chemistry that warrants deeper exploration in the context of modern materials science.
Key Properties
Cross-validated computational properties for Ba2Cl1P1, 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.
Reported Structures
Lowest-energy structures reported for Ba2Cl1P1, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.26 | 0.0000 | -4.593 | 3.94 |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ba2Cl1P1 is used.
Frequently Asked Questions
Common questions about Ba2Cl1P1, answered from cross-validated data.
What is Ba2Cl1P1?
Ba2Cl1P1 is a stable, semiconducting inorganic compound containing barium, chlorine, and phosphorus.
What is Ba2Cl1P1 used for?
What is the band gap of Ba2Cl1P1?
Is Ba2Cl1P1 a metal, semiconductor, or insulator?
Is Ba2Cl1P1 thermodynamically stable?
What is the crystal structure of Ba2Cl1P1?
What is the density of Ba2Cl1P1?
How many polymorphs of Ba2Cl1P1 are known?
What elements does Ba2Cl1P1 contain?
Where does the data for Ba2Cl1P1 come from?
How It Compares
As a unique ternary phase, Ba2Cl1P1 occupies a distinct position within its chemical space. Without direct structural siblings, it serves as a foundational example of how barium-based halide-phosphides can achieve thermodynamic stability while maintaining semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
Analyze Ba2Cl1P1 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →