HC2N3
3-amino-1,2,4-triazole · Amitrole, ATA
3-amino-1,2,4-triazole is a heterocyclic organic compound primarily utilized as a systemic herbicide. It functions by inhibiting the synthesis of chlorophyll and carotenoids in plants, leading to the cessation of growth.
CHN
Overview
Key Properties
Cross-validated computational properties for 3-amino-1,2,4-triazole, 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.
2.36–4.42 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
2 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HC2N3, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 2.53 | 0.0000 | -8.000 | 1.46 |
| Pm (No. 6) | monoclinic | 2.44 | 0.0015 | -7.998 | 1.43 |
| P1 (No. 1) | triclinic | 2.40 | 0.0020 | -7.998 | 1.46 |
| Pbam (No. 55) | orthorhombic | 2.36 | 0.0030 | -7.997 | 1.74 |
| P1 (No. 1) | triclinic | 2.50 | 0.0041 | -7.996 | 1.49 |
| P-1 (No. 2) | triclinic | 2.42 | 0.0047 | -7.995 | 1.48 |
| P-1 (No. 2) | triclinic | 2.72 | 0.0545 | -8.484 | 1.92 |
| P21/c (No. 14) | monoclinic | 2.87 | 0.0571 | -8.481 | 1.89 |
| Cmce (No. 64) | orthorhombic | 2.51 | 0.0583 | -8.480 | 1.87 |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0584 | -8.480 | 1.88 |
| Cmc21 (No. 36) | orthorhombic | 4.42 | 0.2873 | -7.712 | 3.18 |
| Cmc21 (No. 36) | — | — | — | — | — |
Uses
Applications
Where 3-amino-1,2,4-triazole is used.
Agricultural herbicidePlant growth regulatorChemical intermediate in organic synthesis
Reference
Frequently Asked Questions
Common questions about 3-amino-1,2,4-triazole, answered from cross-validated data.
What is HC2N3?
3-amino-1,2,4-triazole is a heterocyclic organic compound primarily utilized as a systemic herbicide. It functions by inhibiting the synthesis of chlorophyll and carotenoids in plants, leading to the cessation of growth.
More questions
What is HC2N3 used for?
3-amino-1,2,4-triazole (HC2N3) is used in agricultural herbicide, plant growth regulator, and chemical intermediate in organic synthesis.
What is the band gap of HC2N3?
3-amino-1,2,4-triazole (HC2N3) has a DFT-computed band gap of 2.36–4.42 eV across 13 reported structures.
Is HC2N3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.42 eV it is an insulator / wide-band-gap material.
Is HC2N3 thermodynamically stable?
Yes — 3-amino-1,2,4-triazole (HC2N3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of HC2N3?
The lowest-energy reported polymorph of 3-amino-1,2,4-triazole (HC2N3) is monoclinic symmetry, space group Cm (No. 8).
What is the density of HC2N3?
The computed density of the ground-state structure of 3-amino-1,2,4-triazole (HC2N3) is 1.46 g/cm³.
How many polymorphs of HC2N3 are known?
13 structures of HC2N3 are reported across 2 databases, spanning 8 distinct space groups.
What elements does HC2N3 contain?
3-amino-1,2,4-triazole (HC2N3) contains C, H, and N (3 elements).
Where does the data for HC2N3 come from?
HC2N3 data is cross-referenced from materials_project, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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