Au1Ba2P1
This compound is a ternary phosphide containing gold, barium, and phosphorus. It is primarily studied in academic research settings to explore the structural and electronic properties of complex metal-phosphide materials.
AuBaP
Overview
Key Properties
Cross-validated computational properties for Au1Ba2P1, 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.
0.85 eV
Range across DFT structures
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.
1.275 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
2 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au1Ba2P1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.85 | 1.2751 | -2.748 | 0.56 |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where Au1Ba2P1 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Au1Ba2P1, answered from cross-validated data.
What is Au1Ba2P1?
This compound is a ternary phosphide containing gold, barium, and phosphorus. It is primarily studied in academic research settings to explore the structural and electronic properties of complex metal-phosphide materials.
More questions
What is Au1Ba2P1 used for?
Au1Ba2P1 is used in solid-state chemistry research and materials science exploration.
What is the band gap of Au1Ba2P1?
Au1Ba2P1 has a DFT-computed band gap of 0.85 eV across 26 reported structures.
Is Au1Ba2P1 a metal, semiconductor, or insulator?
With a band gap up to 0.85 eV it is a semiconductor.
Is Au1Ba2P1 thermodynamically stable?
Au1Ba2P1 has a lowest energy above hull of 1.275 eV/atom (above hull).
What is the crystal structure of Au1Ba2P1?
The lowest-energy reported polymorph of Au1Ba2P1 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Au1Ba2P1?
The computed density of the ground-state structure of Au1Ba2P1 is 0.56 g/cm³.
How many polymorphs of Au1Ba2P1 are known?
26 structures of Au1Ba2P1 are reported across 2 databases, spanning 12 distinct space groups.
What elements does Au1Ba2P1 contain?
Au1Ba2P1 contains Au, Ba, and P (3 elements).
Where does the data for Au1Ba2P1 come from?
Au1Ba2P1 data is cross-referenced from materials_project, aflow.
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).
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