Cr2S5
Cr2S5 is a semiconducting chromium sulfide compound that exists as a metastable phase.
About Cr2S5
Cr2S5 is a binary sulfide compound composed of chromium and sulfur. It exhibits semiconducting electronic behavior, marking it as a material of interest for fundamental studies in transition metal chalcogenide systems.
Because it resides above the thermodynamic hull, Cr2S5 is considered an unstable phase under standard conditions. Despite this, it remains a subject of significant interest in computational materials databases, with multiple structural configurations identified in research literature.
Key Properties
Cross-validated computational properties for Cr2S5, 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 Cr2S5. 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 Cr2S5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.27 | 0.1788 | -6.279 | 2.30 |
| Pmmn (No. 59) | orthorhombic | 0.14 | 0.2763 | -0.300 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 3.40 |
| P1 (No. 1) | triclinic | — | — | — | 2.59 |
| C2 (No. 5) | monoclinic | — | — | — | 3.46 |
| C2 (No. 5) | monoclinic | — | — | — | 3.43 |
| P2/m (No. 10) | monoclinic | — | — | — | 2.60 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.13 |
| P1 (No. 1) | triclinic | — | — | — | 3.39 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.12 |
| P-1 (No. 2) | triclinic | — | — | — | 3.40 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.94 |
Frequently Asked Questions
Common questions about Cr2S5, answered from cross-validated data.
What is Cr2S5?
Cr2S5 is a semiconducting chromium sulfide compound that exists as a metastable phase.
What is the band gap of Cr2S5?
Is Cr2S5 a metal, semiconductor, or insulator?
Is Cr2S5 thermodynamically stable?
What is the crystal structure of Cr2S5?
What is the density of Cr2S5?
How many polymorphs of Cr2S5 are known?
What elements does Cr2S5 contain?
Where does the data for Cr2S5 come from?
How It Compares
As a member of the chromium-sulfur system, Cr2S5 represents a complex stoichiometry that highlights the diversity of phases possible in transition metal chalcogenides. It serves as a case study in metastable phase formation, illustrating the challenges of synthesizing and stabilizing sulfur-rich chromium compounds compared to more common, stable sulfide phases.
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)
- 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.
Analyze Cr2S5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →