Ba3Zr2S7
Ba3Zr2S7 is a stable semiconducting ternary sulfide containing barium, zirconium, and sulfur.
About Ba3Zr2S7
Ba3Zr2S7 is a complex ternary sulfide composed of barium, zirconium, and sulfur. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural configuration within the landscape of metal sulfides. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating new functional materials. The compound is well-documented in structural databases, reflecting its significance in solid-state chemistry. It serves as a building block for understanding how heavy alkaline earth metals and transition metals interact within a chalcogenide framework to influence electronic behavior.
Key Properties
Cross-validated computational properties for Ba3Zr2S7, aggregated across 3 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 Ba3Zr2S7. 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 Ba3Zr2S7, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.83 | 0.0000 | -6.467 | 4.18 |
| — | — | 0.80 | 0.0061 | -2.019 | — |
| — | — | 0.80 | 0.0061 | -2.019 | — |
| I4/mmm (No. 139) | tetragonal | 0.50 | 0.0097 | -6.458 | 4.19 |
| I4/mmm (No. 139) | tetragonal | 0.56 | 0.0109 | -2.053 | — |
| Cccm (No. 66) | orthorhombic | 0.49 | 0.0171 | -6.450 | 4.14 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 4.31 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.27 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.25 |
| Cccm (No. 66) | orthorhombic | — | — | — | 4.14 |
| Cccm (No. 66) | orthorhombic | — | — | — | 4.20 |
| Cccm (No. 66) | orthorhombic | — | — | — | 4.25 |
Applications
Where Ba3Zr2S7 is used.
Frequently Asked Questions
Common questions about Ba3Zr2S7, answered from cross-validated data.
What is Ba3Zr2S7?
Ba3Zr2S7 is a stable semiconducting ternary sulfide containing barium, zirconium, and sulfur.
What is Ba3Zr2S7 used for?
What is the band gap of Ba3Zr2S7?
Is Ba3Zr2S7 a metal, semiconductor, or insulator?
Is Ba3Zr2S7 thermodynamically stable?
What is the crystal structure of Ba3Zr2S7?
What is the density of Ba3Zr2S7?
How many polymorphs of Ba3Zr2S7 are known?
What elements does Ba3Zr2S7 contain?
Where does the data for Ba3Zr2S7 come from?
How It Compares
As a distinct ternary sulfide, Ba3Zr2S7 occupies a unique position in materials science, providing a stable platform for studying semiconducting behavior in complex sulfur-based lattices. It represents a specialized structural motif that highlights the diversity of barium-zirconium-sulfur chemistry, serving as a reference point for exploring the electronic properties of similar metal-sulfide systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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