NaCl3
NaCl3 is a metastable semiconducting compound of sodium and chlorine that is primarily studied for its unconventional structural properties.
About NaCl3
NaCl3 is a metastable inorganic compound composed of sodium and chlorine. As a semiconducting material, it represents an unconventional stoichiometry that deviates from standard ionic bonding expectations typically found in alkali halides. Its existence is supported by a significant number of reported structures across various computational databases, highlighting its interest for theoretical study.
This compound is primarily significant for researchers investigating high-pressure phases and non-traditional chemical bonding. Because it occupies a metastable state, it serves as a critical model for understanding how unconventional compositions can be stabilized under specific conditions, providing insight into the broader landscape of sodium-chlorine chemistry.
Key Properties
Cross-validated computational properties for NaCl3, 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 NaCl3. 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 NaCl3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.02 | 0.0000 | -3.009 | 2.27 |
| — | — | 2.26 | 0.0000 | -1.185 | — |
| C2/m (No. 12) | monoclinic | 2.26 | 0.0237 | -0.945 | — |
| Pnma (No. 62) | orthorhombic | 2.48 | 0.0387 | -0.930 | — |
| Pm-3n (No. 223) | cubic | 0.00 | 0.2400 | -2.769 | 2.54 |
| — | — | 0.00 | 0.3113 | -0.874 | — |
| — | — | 0.00 | 0.3989 | -0.786 | — |
| — | — | 0.00 | 0.5205 | -0.665 | — |
| — | — | 0.00 | 0.5648 | -0.620 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.10 |
| Cmm2 (No. 35) | orthorhombic | — | — | — | 1.94 |
| P1 (No. 1) | triclinic | — | — | — | 2.88 |
Applications
Where NaCl3 is used.
Frequently Asked Questions
Common questions about NaCl3, answered from cross-validated data.
What is NaCl3?
NaCl3 is a metastable semiconducting compound of sodium and chlorine that is primarily studied for its unconventional structural properties.
What is NaCl3 used for?
What is the band gap of NaCl3?
Is NaCl3 a metal, semiconductor, or insulator?
Is NaCl3 thermodynamically stable?
What is the crystal structure of NaCl3?
What is the density of NaCl3?
How many polymorphs of NaCl3 are known?
What elements does NaCl3 contain?
Where does the data for NaCl3 come from?
How It Compares
As a unique stoichiometry within the sodium-chlorine system, NaCl3 stands apart from the common, highly stable ionic salts that dominate the class. While most binary compounds in this family favor simple, charge-balanced configurations, this material represents a more complex, electronically distinct phase that challenges traditional valence rules.
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)
- 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)
- 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.
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