BaSe2
Barium diselenide is a stable, semiconducting inorganic compound that exhibits a wide variety of structural forms.
About BaSe2
Barium diselenide is a semiconducting binary chalcogenide that sits securely on the thermodynamic convex hull. Its stability and electronic nature make it a subject of significant interest for researchers investigating new functional materials. The compound is characterized by a high degree of structural diversity, as evidenced by the vast number of reported configurations across major materials databases. This structural richness provides a versatile platform for exploring how atomic arrangement influences the electronic behavior of barium-based semiconductors. As a stable member of the alkaline earth chalcogenide family, it serves as a foundational material for studying fundamental solid-state physics and potential optoelectronic applications.
Key Properties
Cross-validated computational properties for BaSe2, aggregated across 6 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 BaSe2. 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 BaSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.71 | 0.0000 | -1.393 | — |
| C2/c (No. 15) | monoclinic | 0.62 | 0.0000 | -4.679 | 4.80 |
| C2/c (No. 15) | monoclinic | 0.68 | 0.0174 | -1.464 | — |
| C2/m (No. 12) | monoclinic | 0.01 | 0.0348 | -1.447 | — |
| C2/m (No. 12) | monoclinic | 0.47 | 0.0533 | -1.428 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.0769 | -1.405 | — |
| — | — | 0.00 | 0.2784 | -1.115 | — |
| P2/m (No. 10) | monoclinic | 0.16 | 0.6091 | -0.873 | — |
| — | — | 0.00 | 0.6297 | -0.764 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6797 | -0.802 | — |
| — | — | 0.00 | 1.2009 | -0.193 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.49 |
Applications
Where BaSe2 is used.
Frequently Asked Questions
Common questions about BaSe2, answered from cross-validated data.
What is BaSe2?
Barium diselenide is a stable, semiconducting inorganic compound that exhibits a wide variety of structural forms.
What is BaSe2 used for?
What is the band gap of BaSe2?
Is BaSe2 a metal, semiconductor, or insulator?
Is BaSe2 thermodynamically stable?
What is the crystal structure of BaSe2?
What is the density of BaSe2?
How many polymorphs of BaSe2 are known?
What elements does BaSe2 contain?
Where does the data for BaSe2 come from?
How It Compares
As a thermodynamically stable semiconductor, BaSe2 represents a robust candidate for materials design within the broader class of alkaline earth metal chalcogenides, offering a reliable structural framework that is well-documented compared to less stable or more elusive binary compounds.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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