BaNa2Sr
BaNa2Sr is a semiconducting intermetallic compound containing barium, sodium, and strontium that is currently of interest for its structural complexity.
About BaNa2Sr
BaNa2Sr is a complex intermetallic compound composed of barium, sodium, and strontium. As a semiconducting material, it represents a specialized niche in inorganic chemistry where the arrangement of alkaline earth and alkali metals creates distinct electronic environments.
Because it exists above the thermodynamic hull, this compound is considered metastable or unstable under standard conditions. Its existence across multiple structural configurations in database records highlights its significance as a subject of ongoing theoretical and experimental investigation in materials science.
Key Properties
Cross-validated computational properties for BaNa2Sr, 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 BaNa2Sr. 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 BaNa2Sr, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0406 | -0.028 | — |
| Immm (No. 71) | orthorhombic | 0.57 | 0.9822 | -0.597 | 0.18 |
| Immm (No. 71) | orthorhombic | 0.01 | 1.1115 | 1.079 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 0.18 |
| I-42d (No. 122) | tetragonal | — | — | — | 2.19 |
Frequently Asked Questions
Common questions about BaNa2Sr, answered from cross-validated data.
What is BaNa2Sr?
BaNa2Sr is a semiconducting intermetallic compound containing barium, sodium, and strontium that is currently of interest for its structural complexity.
What is the band gap of BaNa2Sr?
Is BaNa2Sr a metal, semiconductor, or insulator?
Is BaNa2Sr thermodynamically stable?
What is the crystal structure of BaNa2Sr?
What is the density of BaNa2Sr?
How many polymorphs of BaNa2Sr are known?
What elements does BaNa2Sr contain?
Where does the data for BaNa2Sr come from?
How It Compares
As an unclassified intermetallic phase, BaNa2Sr serves as an intriguing case study for the structural diversity of alkali-alkaline earth systems, demonstrating how complex atomic packing can emerge even in materials that are not thermodynamically favored at ground state.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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