TlN3
thallium azide · thallium(I) azide
Thallium azide is a semiconducting inorganic compound known for its structural complexity and thermodynamic instability.
About thallium azide
Thallium azide is a semiconducting inorganic compound composed of thallium and nitrogen. It is characterized by a complex structural landscape, with numerous reported configurations across various databases, reflecting the intricate bonding behavior of the azide anion in the presence of heavy metal cations.
Due to its chemical nature, this compound is noted for being thermodynamically unstable relative to its elemental components. Its study is primarily of interest to researchers investigating the fundamental properties of metal azides and the structural diversity possible within this chemical class.
Key Properties
Cross-validated computational properties for thallium azide, 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 TlN3. 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 TlN3, 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. |
|---|---|---|---|---|---|
| — | — | 1.63 | 0.1836 | 0.184 | — |
| I4/mcm (No. 140) | tetragonal | 1.76 | 0.3106 | -19.831 | 5.82 |
| I4/mcm (No. 140) | tetragonal | 1.85 | 0.3211 | 0.309 | — |
| — | — | 0.55 | 1.0883 | 1.088 | — |
| — | — | 0.00 | 2.8632 | 2.863 | — |
| — | — | 0.00 | 2.8987 | 2.899 | — |
| — | — | 0.00 | 2.9624 | 2.962 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.56 |
| P-1 (No. 2) | triclinic | — | — | — | 4.04 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.83 |
| Cm (No. 8) | monoclinic | — | — | — | 4.98 |
| P1 (No. 1) | triclinic | — | — | — | 1.52 |
Applications
Where thallium azide is used.
Frequently Asked Questions
Common questions about thallium azide, answered from cross-validated data.
What is TlN3?
Thallium azide is a semiconducting inorganic compound known for its structural complexity and thermodynamic instability.
What is TlN3 used for?
What is the band gap of TlN3?
Is TlN3 a metal, semiconductor, or insulator?
Is TlN3 thermodynamically stable?
What is the crystal structure of TlN3?
What is the density of TlN3?
How many polymorphs of TlN3 are known?
What elements does TlN3 contain?
Where does the data for TlN3 come from?
How It Compares
As a metal azide, this compound represents a specialized niche in inorganic chemistry, where the interplay between the heavy thallium cation and the highly energetic azide group dictates its stability and electronic behavior. Unlike more common ionic salts, its position above the thermodynamic hull highlights the inherent reactivity often found in nitrogen-rich materials.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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