Re2Se4
Re2Se4 has a DFT band gap of 1.14 eV across 23 reported structures in 11 space groups; its lowest-energy polymorph is triclinic (P-1 (No. 2)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Re2Se4, 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.
1.14 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.
23
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Re2Se4, 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-1 (No. 2) | triclinic | 1.14 | 0.0000 | -27.474 | 8.62 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3007 | -27.174 | 8.45 |
| P6/mmm (No. 191) | — | — | — | — | — |
| — | — | — | — | — | 9.30 |
| I41/amd (No. 141) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Re2Se4, answered from cross-validated data.
What is the band gap of Re2Se4?
Re2Se4 has a DFT-computed band gap of 1.14 eV across 23 reported structures.
More questions
Is Re2Se4 a metal, semiconductor, or insulator?
With a band gap up to 1.14 eV it is a semiconductor.
Is Re2Se4 thermodynamically stable?
Yes — Re2Se4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Re2Se4?
The lowest-energy reported polymorph of Re2Se4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Re2Se4?
The computed density of the ground-state structure of Re2Se4 is 8.62 g/cm³.
How many polymorphs of Re2Se4 are known?
23 structures of Re2Se4 are reported across 3 databases, spanning 11 distinct space groups.
What elements does Re2Se4 contain?
Re2Se4 contains Re and Se (2 elements).
Where does the data for Re2Se4 come from?
Re2Se4 data is cross-referenced from materials_project, aflow, omat24.
Explore
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze Re2Se4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →