BaTe
barium telluride
Barium telluride is a stable semiconducting binary compound formed from barium and tellurium.
About barium telluride
Barium telluride is a binary inorganic compound composed of barium and tellurium. As a thermodynamically stable material residing on the convex hull, it exhibits robust structural integrity that makes it a subject of significant interest in solid-state chemistry.
Characterized as a semiconductor, this material possesses electronic properties that are essential for understanding its potential in optoelectronic and sensing technologies. Its structural diversity is highlighted by a substantial number of reported configurations across major materials databases.
Key Properties
Cross-validated computational properties for barium telluride, 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 BaTe. 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 BaTe, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 1.59 | 0.0000 | -4.535 | 4.94 |
| Pm-3m (No. 221) | cubic | 0.78 | 0.1651 | -4.370 | 5.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.00 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.88 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.25 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.78 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 3.97 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.61 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.36 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 6.21 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.26 |
Applications
Where barium telluride is used.
Frequently Asked Questions
Common questions about barium telluride, answered from cross-validated data.
What is BaTe?
Barium telluride is a stable semiconducting binary compound formed from barium and tellurium.
What is BaTe used for?
What is the band gap of BaTe?
Is BaTe a metal, semiconductor, or insulator?
Is BaTe thermodynamically stable?
What is the crystal structure of BaTe?
What is the density of BaTe?
How many polymorphs of BaTe are known?
What elements does BaTe contain?
Where does the data for BaTe come from?
How It Compares
As a standalone entry in this context, barium telluride serves as a foundational example of a stable alkaline earth chalcogenide, providing a baseline for understanding the electronic and structural behavior of similar binary tellurides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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