CuInSe2
CuInSe2 has a DFT band gap of Metallic / not reported across 8 reported structures in 4 space groups; its lowest-energy polymorph is tetragonal (I-42d (No. 122)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CuInSe2, aggregated across 2 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.
Metallic / not reported
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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
2 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CuInSe2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 0.00 | 0.0000 | -16.068 | 5.68 |
| P-4m2 (No. 115) | tetragonal | 0.00 | 0.0034 | -16.065 | 5.51 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0604 | -16.008 | 5.51 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.2047 | -15.863 | 6.64 |
| — | — | — | — | — | 6.23 |
| — | — | — | — | — | 6.86 |
| — | — | — | — | — | 6.23 |
| — | — | — | — | — | 6.23 |
Reference
Frequently Asked Questions
Common questions about CuInSe2, answered from cross-validated data.
What is the band gap of CuInSe2?
CuInSe2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is CuInSe2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CuInSe2 thermodynamically stable?
Yes — CuInSe2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CuInSe2?
The lowest-energy reported polymorph of CuInSe2 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of CuInSe2?
The computed density of the ground-state structure of CuInSe2 is 5.68 g/cm³.
How many polymorphs of CuInSe2 are known?
8 structures of CuInSe2 are reported across 2 databases, spanning 4 distinct space groups.
What elements does CuInSe2 contain?
CuInSe2 contains Cu, In, and Se (3 elements).
Where does the data for CuInSe2 come from?
CuInSe2 data is cross-referenced from materials_project, omat24.
Explore
Related Compounds
Other Chalcogenide Photovoltaic Absorbers in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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