NiCl3
NiCl3 has a DFT band gap of 0.20 eV across 25 reported structures in 6 space groups. Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for NiCl3, 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.
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 NiCl3. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (oqmd) reports a hull energy for NiCl3, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for NiCl3, 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. |
|---|---|---|---|---|---|
| — | — | 0.20 | 0.0000 | -0.729 | — |
| — | — | 0.00 | 0.0288 | -0.700 | — |
| — | — | 0.00 | 0.1132 | -0.616 | — |
| — | — | 0.00 | 0.1628 | -0.566 | — |
| — | — | 0.00 | 0.1783 | -0.551 | — |
| — | — | 0.00 | 0.2468 | -0.482 | — |
| — | — | 0.00 | 0.2551 | -0.474 | — |
| — | — | 0.00 | 0.7748 | 0.046 | — |
| — | — | 0.00 | 1.0423 | 0.313 | — |
| — | — | 0.00 | 1.2034 | 0.474 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.24 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.77 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiCl3.
Frequently Asked Questions
Common questions about NiCl3, answered from cross-validated data.
What is the band gap of NiCl3?
NiCl3 has a DFT-computed band gap of 0.20 eV across 25 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is NiCl3 a metal, semiconductor, or insulator?
Is NiCl3 thermodynamically stable?
How many polymorphs of NiCl3 are known?
How is NiCl3 synthesized?
What elements does NiCl3 contain?
Where does the data for NiCl3 come from?
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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