BeSiTc2
BeSiTc2 is a semiconducting ternary compound containing beryllium, silicon, and tellurium that is currently of interest for theoretical materials research.
About BeSiTc2
BeSiTc2 is a complex ternary compound composed of beryllium, silicon, and tellurium. As a semiconducting material, it represents an interesting subject for theoretical investigation into the bonding interactions between these specific elements. Its electronic character suggests potential utility in specialized solid-state physics research, though its practical implementation remains limited by its structural characteristics. Although it has been identified across multiple databases, its thermodynamic status indicates that it sits above the stability hull, suggesting it may be difficult to synthesize or maintain in a stable phase under standard conditions. This makes it a primary candidate for computational studies aimed at understanding the formation energy and structural stability of exotic ternary chalcogenides.
Key Properties
Cross-validated computational properties for BeSiTc2, 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 BeSiTc2. 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 BeSiTc2, 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. |
|---|---|---|---|---|---|
| P4mm (No. 99) | tetragonal | 0.00 | 0.0000 | -0.281 | — |
| — | — | 0.00 | 0.1934 | -0.249 | — |
| — | — | 0.00 | 0.3905 | -0.052 | — |
| Immm (No. 71) | orthorhombic | 0.26 | 3.5291 | -4.293 | 0.59 |
| P2/m (No. 10) | monoclinic | — | — | — | — |
| — | — | — | — | — | — |
Applications
Where BeSiTc2 is used.
Frequently Asked Questions
Common questions about BeSiTc2, answered from cross-validated data.
What is BeSiTc2?
BeSiTc2 is a semiconducting ternary compound containing beryllium, silicon, and tellurium that is currently of interest for theoretical materials research.
What is BeSiTc2 used for?
What is the band gap of BeSiTc2?
Is BeSiTc2 a metal, semiconductor, or insulator?
Is BeSiTc2 thermodynamically stable?
What is the crystal structure of BeSiTc2?
What is the density of BeSiTc2?
How many polymorphs of BeSiTc2 are known?
What elements does BeSiTc2 contain?
Where does the data for BeSiTc2 come from?
How It Compares
As an unclassified material with limited experimental precedent, BeSiTc2 serves as a unique case study in the exploration of metastable ternary phases. Unlike more conventional semiconductors that occupy the ground state, this compound highlights the challenges of synthesizing materials that exist above the thermodynamic hull, providing researchers with a benchmark for evaluating the limits of structural stability in beryllium-silicon-tellurium 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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