TiSb2
TiSb2 is a thermodynamically stable metallic compound composed of titanium and antimony.
About TiSb2
TiSb2 is a metallic intermetallic compound characterized by its robust thermodynamic stability, as it sits directly on the convex hull. Its electronic structure indicates metallic behavior, making it a subject of interest for fundamental studies in solid-state chemistry and materials science.
With numerous reported structures across various databases, this compound is a well-documented example of titanium-antimony interactions. Its stability and structural diversity provide a significant foundation for researchers investigating the phase behavior and potential functional properties of binary transition metal antimonides.
Key Properties
Cross-validated computational properties for TiSb2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiSb2. 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 TiSb2, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0000 | -0.370 | — |
| — | — | 0.00 | 0.0000 | -0.418 | — |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0000 | -21.859 | 7.43 |
| — | — | 0.00 | 0.3306 | -0.087 | — |
| — | — | 0.00 | 0.4058 | -0.012 | — |
| — | — | 0.00 | 0.9841 | 0.566 | — |
| — | — | 0.00 | 1.0421 | 0.624 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 6.18 |
| Fm-3m (No. 225) | cubic | — | — | — | 8.77 |
| P-1 (No. 2) | triclinic | — | — | — | 4.14 |
| P1 (No. 1) | triclinic | — | — | — | 4.37 |
| P1 (No. 1) | triclinic | — | — | — | 4.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiSb2.
Applications
Where TiSb2 is used.
Frequently Asked Questions
Common questions about TiSb2, answered from cross-validated data.
What is TiSb2?
TiSb2 is a thermodynamically stable metallic compound composed of titanium and antimony.
What is TiSb2 used for?
What is the band gap of TiSb2?
Is TiSb2 a metal, semiconductor, or insulator?
Is TiSb2 thermodynamically stable?
What is the crystal structure of TiSb2?
How many polymorphs of TiSb2 are known?
How is TiSb2 synthesized?
What elements does TiSb2 contain?
Where does the data for TiSb2 come from?
How It Compares
As a thermodynamically stable binary phase, TiSb2 represents a reliable structural archetype within the broader family of titanium-antimony intermetallics, serving as a key reference point for understanding the bonding and phase stability of these metallic systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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