HSN
This compound is a chemical species containing hydrogen, sulfur, and nitrogen. It is primarily studied in the context of theoretical chemistry and astrochemistry as a transient molecular species.
Overview
Key Properties
Cross-validated computational properties for HSN, 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.
3.31 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.
0.339 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HSN, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.31 | 0.3391 | -5.289 | 1.71 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.52 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.04 |
| P1 (No. 1) | Triclinic | — | — | — | 2.79 |
| Pm (No. 6) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
Uses
Applications
Where HSN is used.
Astrochemical researchTheoretical molecular modeling
Reference
Frequently Asked Questions
Common questions about HSN, answered from cross-validated data.
What is HSN?
This compound is a chemical species containing hydrogen, sulfur, and nitrogen. It is primarily studied in the context of theoretical chemistry and astrochemistry as a transient molecular species.
More questions
What is HSN used for?
HSN is used in astrochemical research and theoretical molecular modeling.
What is the band gap of HSN?
HSN has a DFT-computed band gap of 3.31 eV across 6 reported structures.
Is HSN a metal, semiconductor, or insulator?
With a wide band gap up to 3.31 eV it is an insulator / wide-band-gap material.
Is HSN thermodynamically stable?
HSN has a lowest energy above hull of 0.339 eV/atom (above hull).
What is the crystal structure of HSN?
The lowest-energy reported polymorph of HSN is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of HSN?
The computed density of the ground-state structure of HSN is 1.71 g/cm³.
How many polymorphs of HSN are known?
6 structures of HSN are reported across 3 databases, spanning 5 distinct space groups.
What elements does HSN contain?
HSN contains H, N, and S (3 elements).
Where does the data for HSN come from?
HSN data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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