Ba1Bi1Mg1
Ba1Bi1Mg1 is a thermodynamically stable semiconducting intermetallic compound composed of barium, bismuth, and magnesium.
About Ba1Bi1Mg1
Ba1Bi1Mg1 is a distinct intermetallic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of barium, bismuth, and magnesium atoms. Its stability suggests a favorable energetic state that makes it a compelling subject for fundamental solid-state research.
The material is notable for its well-defined structural identity, supported by multiple reported configurations in crystallographic databases. By bridging the chemistry of alkaline earth metals and pnictogens, this compound serves as a valuable model for understanding complex bonding environments in ternary systems.
Key Properties
Cross-validated computational properties for Ba1Bi1Mg1, 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 Ba1Bi1Mg1, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.40 | 0.0000 | -3.184 | 5.92 |
| No. 0 | unknown | — | — | — | 3.66 |
| F-43m (No. 216) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| Fmm2 (No. 42) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I4mm (No. 107) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ba1Bi1Mg1, answered from cross-validated data.
What is Ba1Bi1Mg1?
Ba1Bi1Mg1 is a thermodynamically stable semiconducting intermetallic compound composed of barium, bismuth, and magnesium.
What is the band gap of Ba1Bi1Mg1?
Is Ba1Bi1Mg1 a metal, semiconductor, or insulator?
Is Ba1Bi1Mg1 thermodynamically stable?
What is the crystal structure of Ba1Bi1Mg1?
What is the density of Ba1Bi1Mg1?
How many polymorphs of Ba1Bi1Mg1 are known?
What elements does Ba1Bi1Mg1 contain?
Where does the data for Ba1Bi1Mg1 come from?
How It Compares
As a unique ternary phase, Ba1Bi1Mg1 serves as a foundational example of stable semiconducting intermetallics, providing a benchmark for future studies into similar multi-element systems where electronic and structural stability are prioritized.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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