BiTe
BiTe is a thermodynamically stable, metallic binary bismuth chalcogenide used in the study of thermoelectric materials and solid-state energy conversion.
About BiTe
BiTe is a metallic bismuth chalcogenide that stands out for its thermodynamic stability within the convex hull. As a member of the chalcogenide family, it represents a fundamental binary system that has been extensively characterized across multiple structural databases, reflecting its significance in solid-state chemistry. Its metallic electronic character distinguishes it from many of its semiconducting counterparts, offering unique pathways for charge transport studies. This compound is primarily investigated for its potential in thermoelectric energy conversion, where the interaction between bismuth and tellurium atoms facilitates complex phonon and electron dynamics. Its stability makes it an attractive candidate for fundamental research into phase behavior and structural evolution in chalcogenide materials.
Key Properties
Cross-validated computational properties for BiTe, aggregated across 4 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 BiTe. 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 BiTe, 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 | 0.00 | 0.0003 | -42.188 | 7.78 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1043 | -42.084 | 8.12 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1153 | -42.073 | 8.29 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.3563 | -41.832 | 8.94 |
| Fm-3m (No. 225) | Cubic | — | — | — | 8.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.65 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.86 |
| P1 (No. 1) | Triclinic | — | — | — | 14.38 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.94 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.71 |
| P1 (No. 1) | Triclinic | — | — | — | 7.48 |
| P1 (No. 1) | Triclinic | — | — | — | 7.00 |
Applications
Where BiTe is used.
Frequently Asked Questions
Common questions about BiTe, answered from cross-validated data.
What is BiTe?
BiTe is a thermodynamically stable, metallic binary bismuth chalcogenide used in the study of thermoelectric materials and solid-state energy conversion.
What is BiTe used for?
What is the band gap of BiTe?
Is BiTe a metal, semiconductor, or insulator?
Is BiTe thermodynamically stable?
What is the crystal structure of BiTe?
What is the density of BiTe?
How many polymorphs of BiTe are known?
What elements does BiTe contain?
Where does the data for BiTe come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
While BiTe shares the bismuth chalcogenide classification with widely utilized thermoelectric materials like Bi2Te3 and Sb2Te3, it differs significantly in its metallic electronic nature compared to the narrow-gap semiconducting behavior typically sought in those high-efficiency siblings. Unlike the more complex ternary chalcogenides such as Ge2Sb2Te5 or AgSbTe2, BiTe provides a simpler binary framework that allows researchers to isolate the effects of stoichiometry on transport properties without the added complexity of multi-element doping or alloying.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
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).
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