Ba3Zr2S7
This compound is a complex ternary sulfide containing barium, zirconium, and sulfur. It is primarily studied by materials scientists for its structural properties and potential utility in advanced electronic or optical devices.
BaSZr
Overview
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.
0.49–1.01 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 3 space groups
Crystallography
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 | 1.01 | 0.0000 | -6.467 | 4.18 |
| I4/mmm (No. 139) | tetragonal | 0.50 | 0.0097 | -6.458 | 4.19 |
| Cccm (No. 66) | orthorhombic | 0.49 | 0.0171 | -6.450 | 4.14 |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cccm (No. 66) | Orthorhombic | — | — | — | 4.14 |
| Cccm (No. 66) | Orthorhombic | — | — | — | 4.25 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.14 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.21 |
| Cccm (No. 66) | Orthorhombic | — | — | — | 4.20 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.25 |
Uses
Applications
Where Ba3Zr2S7 is used.
semiconductor researchsolid-state chemistryoptoelectronic material development
Reference
Frequently Asked Questions
Common questions about Ba3Zr2S7, answered from cross-validated data.
What is Ba3Zr2S7?
This compound is a complex ternary sulfide containing barium, zirconium, and sulfur. It is primarily studied by materials scientists for its structural properties and potential utility in advanced electronic or optical devices.
More questions
What is Ba3Zr2S7 used for?
Ba3Zr2S7 is used in semiconductor research, solid-state chemistry, and optoelectronic material development.
What is the band gap of Ba3Zr2S7?
Ba3Zr2S7 has a DFT-computed band gap of 0.49–1.01 eV across 10 reported structures.
Is Ba3Zr2S7 a metal, semiconductor, or insulator?
With a band gap up to 1.01 eV it is a semiconductor.
Is Ba3Zr2S7 thermodynamically stable?
Yes — Ba3Zr2S7 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba3Zr2S7?
The lowest-energy reported polymorph of Ba3Zr2S7 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Ba3Zr2S7?
The computed density of the ground-state structure of Ba3Zr2S7 is 4.18 g/cm³.
How many polymorphs of Ba3Zr2S7 are known?
10 structures of Ba3Zr2S7 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ba3Zr2S7 contain?
Ba3Zr2S7 contains Ba, S, and Zr (3 elements).
Where does the data for Ba3Zr2S7 come from?
Ba3Zr2S7 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze Ba3Zr2S7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →