ClNdO
ClNdO is a thermodynamically stable, insulating oxychloride compound containing neodymium, chlorine, and oxygen.
About ClNdO
ClNdO is a thermodynamically stable oxychloride that sits on the convex hull, indicating robust structural integrity. As a wide-gap insulator, it exhibits distinct electronic properties that make it an interesting subject for fundamental research into rare-earth-based inorganic compounds. Its composition, featuring neodymium alongside chlorine and oxygen, positions it as a specialized material within the broader landscape of halide-oxide systems. Researchers study such compounds to understand how the interplay between ionic and covalent bonding influences overall stability and electronic behavior.
Key Properties
Cross-validated computational properties for ClNdO, 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 ClNdO. 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 ClNdO, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 4.77 | 0.0000 | -7.326 | 5.84 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.7404 | -4.594 | 4.22 |
| No. 0 | unknown | — | — | — | 2.97 |
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Applications
Where ClNdO is used.
Frequently Asked Questions
Common questions about ClNdO, answered from cross-validated data.
What is ClNdO?
ClNdO is a thermodynamically stable, insulating oxychloride compound containing neodymium, chlorine, and oxygen.
What is ClNdO used for?
What is the band gap of ClNdO?
Is ClNdO a metal, semiconductor, or insulator?
Is ClNdO thermodynamically stable?
What is the crystal structure of ClNdO?
What is the density of ClNdO?
How many polymorphs of ClNdO are known?
What elements does ClNdO contain?
Where does the data for ClNdO come from?
How It Compares
As a unique oxychloride, ClNdO serves as a distinct representative of rare-earth halide-oxide chemistry, providing a stable reference point for exploring how lanthanide coordination environments influence insulating characteristics in the absence of other closely related structural analogs.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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