Ba2Ga1Zn1
Ba2Ga1Zn1 is a semimetallic ternary intermetallic compound composed of barium, gallium, and zinc that exhibits structural complexity despite being thermodynamically metastable.
About Ba2Ga1Zn1
Ba2Ga1Zn1 is a complex ternary intermetallic compound composed of barium, gallium, and zinc. Its electronic character is defined as near-zero-gap, placing it in the category of semimetallic materials that exhibit unique conductive properties distinct from traditional semiconductors or insulators. The material is characterized by its relative thermodynamic instability, as it sits above the energy hull. Despite this, it has been the subject of significant structural investigation, with numerous configurations reported in materials databases, reflecting the complex interplay of its constituent elements.
Key Properties
Cross-validated computational properties for Ba2Ga1Zn1, 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 Ba2Ga1Zn1, 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 | 0.03 | 1.4949 | -0.818 | 0.41 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ba2Ga1Zn1, answered from cross-validated data.
What is Ba2Ga1Zn1?
Ba2Ga1Zn1 is a semimetallic ternary intermetallic compound composed of barium, gallium, and zinc that exhibits structural complexity despite being thermodynamically metastable.
What is the band gap of Ba2Ga1Zn1?
Is Ba2Ga1Zn1 a metal, semiconductor, or insulator?
Is Ba2Ga1Zn1 thermodynamically stable?
What is the crystal structure of Ba2Ga1Zn1?
What is the density of Ba2Ga1Zn1?
How many polymorphs of Ba2Ga1Zn1 are known?
What elements does Ba2Ga1Zn1 contain?
Where does the data for Ba2Ga1Zn1 come from?
How It Compares
As a unique ternary intermetallic, Ba2Ga1Zn1 represents a niche structural arrangement within the broader landscape of barium-based alloys. Unlike more common, highly stable intermetallic phases, this compound occupies a metastable region of the phase space, which makes it a compelling subject for researchers studying the limits of structural formation and electronic tuning in complex metal systems.
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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