BaSe
barium selenide
Barium selenide is a stable semiconducting compound formed from barium and selenium that is widely studied for its structural diversity.
About barium selenide
Barium selenide is a binary inorganic compound composed of barium and selenium. As a thermodynamically stable material situated on the convex hull, it maintains a robust structural integrity that makes it a subject of significant interest in materials science research. Its electronic character as a semiconductor suggests potential utility in the development of specialized electronic and optical devices. The compound has been extensively characterized, with numerous documented structural variations across multiple scientific databases, reflecting its importance in fundamental solid-state studies.
Key Properties
Cross-validated computational properties for barium selenide, 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 BaSe. 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 BaSe, 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. |
|---|---|---|---|---|---|
| — | — | 2.13 | 0.0000 | -2.053 | — |
| Fm-3m (No. 225) | cubic | 1.95 | 0.0000 | -4.991 | 4.85 |
| Fm-3m (No. 225) | cubic | 1.92 | 0.0000 | -2.192 | — |
| — | — | 2.10 | 0.0003 | -2.052 | — |
| — | — | 2.09 | 0.0003 | -2.052 | — |
| — | — | 2.07 | 0.0004 | -2.052 | — |
| — | — | 2.11 | 0.0004 | -2.052 | — |
| — | — | 2.07 | 0.0004 | -2.052 | — |
| — | — | 2.10 | 0.0004 | -2.052 | — |
| — | — | 1.98 | 0.0006 | -2.052 | — |
| — | — | 2.10 | 0.0009 | -2.052 | — |
| Fm-3m (No. 225) | cubic | 1.92 | 0.0259 | -2.166 | — |
Applications
Where barium selenide is used.
Frequently Asked Questions
Common questions about barium selenide, answered from cross-validated data.
What is BaSe?
Barium selenide is a stable semiconducting compound formed from barium and selenium that is widely studied for its structural diversity.
What is BaSe used for?
What is the band gap of BaSe?
Is BaSe a metal, semiconductor, or insulator?
Is BaSe thermodynamically stable?
What is the crystal structure of BaSe?
What is the density of BaSe?
How many polymorphs of BaSe are known?
What elements does BaSe contain?
Where does the data for BaSe come from?
How It Compares
As a binary chalcogenide, barium selenide serves as a foundational example of alkaline earth metal semiconductors, providing a baseline for understanding the structural and electronic trends within this specific chemical family.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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