In6Se7
In6Se7 is a metastable semiconducting compound formed from indium and selenium that is primarily studied for its structural complexity.
About In6Se7
In6Se7 is a semiconducting compound composed of indium and selenium. As a metastable phase, it represents a complex structural arrangement within the indium-selenium binary system, offering unique insights into the bonding behaviors of chalcogenide materials.
Its significance lies in the diversity of its structural configurations, which have been documented across multiple databases. This material is primarily of interest in fundamental condensed matter research, where understanding the stability and electronic properties of such metastable phases informs the development of future semiconductor technologies.
Key Properties
Cross-validated computational properties for In6Se7, aggregated across 4 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 In6Se7. 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 In6Se7, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0384 | -0.490 | — |
| P21/m (No. 11) | monoclinic | 0.18 | 0.0408 | -18.767 | 6.01 |
| P21 (No. 4) | monoclinic | 0.02 | 0.0424 | -18.765 | 5.86 |
| P21 (No. 4) | monoclinic | — | — | — | 6.21 |
| R-3m (No. 166) | trigonal | — | — | -3.054 | 5.06 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.20 |
Applications
Where In6Se7 is used.
Frequently Asked Questions
Common questions about In6Se7, answered from cross-validated data.
What is In6Se7?
In6Se7 is a metastable semiconducting compound formed from indium and selenium that is primarily studied for its structural complexity.
What is In6Se7 used for?
What is the band gap of In6Se7?
Is In6Se7 a metal, semiconductor, or insulator?
Is In6Se7 thermodynamically stable?
What is the crystal structure of In6Se7?
What is the density of In6Se7?
How many polymorphs of In6Se7 are known?
What elements does In6Se7 contain?
Where does the data for In6Se7 come from?
How It Compares
As a unique indium-rich chalcogenide, In6Se7 occupies a specialized niche within the broader family of indium selenides. While many binary compounds in this system are well-characterized, this specific stoichiometry highlights the structural complexity possible in the indium-selenium phase space, serving as a critical reference point for researchers investigating non-equilibrium material synthesis.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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