Nd3Cl
Nd3Cl has a DFT band gap of Metallic / not reported across 8 reported structures in 2 space groups; its reference structure is hexagonal (P63/mmc (No. 194)). Cross-validated across 3 computational databases.
ClNd
At a glance
Key Properties
Cross-validated computational properties for Nd3Cl, 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.
Metallic / not reported
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.
0.043 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.
8
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Nd3Cl. 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.
0.00 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.619 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: P63/mmc (No. 194))
Crystallography
Reported Structures
Lowest-energy structures reported for Nd3Cl, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0425 | -0.768 | — |
| — | — | 0.00 | 0.6378 | -0.224 | — |
| — | — | 0.00 | 0.6543 | -0.208 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.6613 | -4.293 | 6.48 |
| — | — | 0.00 | 0.6649 | -0.197 | — |
| — | — | 0.00 | 0.7932 | -0.069 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.85 |
| Pm (No. 6) | monoclinic | — | — | — | 4.96 |
| Pm (No. 6) | monoclinic | — | — | — | 5.63 |
Reference
Frequently Asked Questions
Common questions about Nd3Cl, answered from cross-validated data.
What is the band gap of Nd3Cl?
The reported DFT structures of Nd3Cl show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is Nd3Cl a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is Nd3Cl thermodynamically stable?
Nd3Cl has a lowest energy above hull of 0.043 eV/atom (metastable).
What is the crystal structure of Nd3Cl?
The reference structure of Nd3Cl is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Nd3Cl?
The computed density of the ground-state structure of Nd3Cl is 6.48 g/cm³.
How many polymorphs of Nd3Cl are known?
8 structures of Nd3Cl are reported across 3 databases, spanning 2 distinct space groups.
What elements does Nd3Cl contain?
Nd3Cl contains Cl and Nd (2 elements).
Where does the data for Nd3Cl come from?
Nd3Cl data is cross-referenced from jarvis, oqmd, materials_project, mpaloe.
Reading
Related Research
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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