BaSe3
BaSe3 is a thermodynamically stable semiconducting barium selenide compound.
About BaSe3
BaSe3 is a thermodynamically stable compound composed of barium and selenium. As a member of the chalcogenide family, it exhibits semiconducting electronic characteristics that make it a subject of interest for fundamental solid-state physics research.
Its presence on the convex hull indicates high thermodynamic stability, which is supported by the significant number of structural configurations reported across various materials databases. This structural diversity highlights its complex nature and potential for further investigation in specialized electronic applications.
Key Properties
Cross-validated computational properties for BaSe3, 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 BaSe3. 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 BaSe3, 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-421m (No. 113) | tetragonal | 1.00 | 0.0000 | -1.126 | — |
| P-421m (No. 113) | tetragonal | 0.94 | 0.0000 | -4.493 | 5.30 |
| — | — | 1.07 | 0.0026 | -1.042 | — |
| Cm (No. 8) | monoclinic | 0.23 | 0.0081 | -1.118 | — |
| — | — | 0.00 | 0.3859 | -0.659 | — |
| — | — | 0.00 | 0.3911 | -0.654 | — |
| — | — | 0.00 | 0.3981 | -0.647 | — |
| — | — | 0.00 | 0.6022 | -0.443 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.97 |
| P-1 (No. 2) | triclinic | — | — | — | 6.55 |
| P-1 (No. 2) | triclinic | — | — | — | 5.78 |
| C2 (No. 5) | monoclinic | — | — | — | 3.73 |
Applications
Where BaSe3 is used.
Frequently Asked Questions
Common questions about BaSe3, answered from cross-validated data.
What is BaSe3?
BaSe3 is a thermodynamically stable semiconducting barium selenide compound.
What is BaSe3 used for?
What is the band gap of BaSe3?
Is BaSe3 a metal, semiconductor, or insulator?
Is BaSe3 thermodynamically stable?
What is the crystal structure of BaSe3?
How many polymorphs of BaSe3 are known?
What elements does BaSe3 contain?
Where does the data for BaSe3 come from?
How It Compares
As a distinct barium selenide, BaSe3 occupies a unique position within the broader landscape of alkaline earth chalcogenides. Its stability and semiconducting nature distinguish it as a robust candidate for exploring the relationship between stoichiometry and electronic behavior in binary 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze BaSe3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →