Cu2Se
berzelianite · copper(I) selenide
Berzelianite is a copper selenide mineral that functions as a semiconductor material. It is primarily utilized in the development of advanced optoelectronic devices and solar energy conversion technologies.
CuSe
Overview
Key Properties
Cross-validated computational properties for berzelianite, aggregated across 5 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.
0.08 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.
0.083 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
68
5 databases, 14 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cu2Se. 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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Cu2Se, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.08 | 0.0826 | -12.077 | 6.68 |
| P43212 (No. 96) | tetragonal | 0.00 | 0.1117 | -12.048 | 6.63 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.1182 | -12.042 | 6.61 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1248 | -12.035 | 6.67 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.1317 | -12.028 | 6.75 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1331 | -12.027 | 7.01 |
| F-43m (No. 216) | cubic | 0.00 | 0.1494 | -12.011 | 7.07 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 6.97 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.47 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 7.61 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 6.93 |
| P1 (No. 1) | Triclinic | — | — | — | 7.61 |
Uses
Applications
Where berzelianite is used.
photovoltaicsthermoelectric devicesoptical sensorssemiconductor research
Reference
Frequently Asked Questions
Common questions about berzelianite, answered from cross-validated data.
What is Cu2Se?
Berzelianite is a copper selenide mineral that functions as a semiconductor material. It is primarily utilized in the development of advanced optoelectronic devices and solar energy conversion technologies.
More questions
What is Cu2Se used for?
berzelianite (Cu2Se) is used in photovoltaics, thermoelectric devices, optical sensors, and semiconductor research.
What is the band gap of Cu2Se?
berzelianite (Cu2Se) has a DFT-computed band gap of 0.08 eV across 68 reported structures.
Is Cu2Se a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Cu2Se thermodynamically stable?
berzelianite (Cu2Se) has a lowest energy above hull of 0.083 eV/atom (metastable).
What is the crystal structure of Cu2Se?
The lowest-energy reported polymorph of berzelianite (Cu2Se) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Cu2Se?
The computed density of the ground-state structure of berzelianite (Cu2Se) is 6.68 g/cm³.
How many polymorphs of Cu2Se are known?
68 structures of Cu2Se are reported across 5 databases, spanning 14 distinct space groups.
What elements does Cu2Se contain?
berzelianite (Cu2Se) contains Cu and Se (2 elements).
Where does the data for Cu2Se come from?
Cu2Se data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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