BaSb2
BaSb2 is a thermodynamically stable metallic compound formed from barium and antimony.
About BaSb2
BaSb2 is a metallic compound composed of barium and antimony. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the barium-antimony binary system.
Its metallic nature and structural reliability make it a subject of significant interest in solid-state chemistry. With numerous reported structures across multiple databases, it serves as a key reference point for understanding the bonding and phase behavior of alkaline-earth pnictides.
Key Properties
Cross-validated computational properties for BaSb2, aggregated across 5 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 BaSb2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaSb2, 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/m (No. 11) | monoclinic | 0.00 | 0.0000 | -4.242 | 5.76 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0008 | -4.242 | 5.78 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0698 | -4.173 | 5.61 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.2669 | -3.975 | 5.91 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.62 |
| P21 (No. 4) | Monoclinic | — | — | — | 4.43 |
| P21 (No. 4) | Monoclinic | — | — | — | 5.87 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.77 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.89 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.79 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.88 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.41 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaSb2.
Applications
Where BaSb2 is used.
Frequently Asked Questions
Common questions about BaSb2, answered from cross-validated data.
What is BaSb2?
BaSb2 is a thermodynamically stable metallic compound formed from barium and antimony.
What is BaSb2 used for?
What is the band gap of BaSb2?
Is BaSb2 a metal, semiconductor, or insulator?
Is BaSb2 thermodynamically stable?
What is the crystal structure of BaSb2?
What is the density of BaSb2?
How many polymorphs of BaSb2 are known?
How is BaSb2 synthesized?
What elements does BaSb2 contain?
Where does the data for BaSb2 come from?
How It Compares
As a stable binary intermetallic, BaSb2 serves as a foundational example of the structural diversity possible within the barium-antimony system, providing a benchmark for the stability and electronic properties of similar alkaline-earth metal pnictides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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