LaN3
LaN3 is a semiconducting lanthanum-nitrogen compound characterized by its metastable nature and diverse structural possibilities.
About LaN3
LaN3 is a semiconducting compound composed of lanthanum and nitrogen. It represents a complex chemical system that has been the subject of significant structural investigation, as evidenced by the multiple distinct configurations reported across material databases. Because this material sits above the thermodynamic hull, it is considered a metastable phase. Its existence highlights the intricate bonding possibilities within metal-nitrogen systems that deviate from standard stoichiometric expectations.
Key Properties
Cross-validated computational properties for LaN3, 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 LaN3. 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 LaN3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.48 | 0.1107 | -14.960 | 4.00 |
| P1 (No. 1) | triclinic | 1.04 | 0.1596 | -0.634 | — |
| — | — | 0.00 | 1.1171 | 0.332 | — |
| — | — | 0.00 | 1.9009 | 1.115 | — |
| — | — | 0.00 | 1.9598 | 1.174 | — |
| — | — | 0.00 | 1.9618 | 1.176 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.44 |
| P-1 (No. 2) | triclinic | — | — | — | 6.09 |
| Pm (No. 6) | monoclinic | — | — | — | 3.12 |
| Pm (No. 6) | monoclinic | — | — | — | 3.19 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.22 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.32 |
Frequently Asked Questions
Common questions about LaN3, answered from cross-validated data.
What is LaN3?
LaN3 is a semiconducting lanthanum-nitrogen compound characterized by its metastable nature and diverse structural possibilities.
What is the band gap of LaN3?
Is LaN3 a metal, semiconductor, or insulator?
Is LaN3 thermodynamically stable?
What is the crystal structure of LaN3?
What is the density of LaN3?
How many polymorphs of LaN3 are known?
What elements does LaN3 contain?
Where does the data for LaN3 come from?
How It Compares
As a specialized lanthanum-nitrogen compound, LaN3 occupies a niche position within inorganic chemistry, representing a structural curiosity that challenges conventional stability expectations for rare-earth nitrides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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