H16N16
H16N16 has a DFT band gap of 1.78–4.36 eV across 11 reported structures in 4 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for H16N16, 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.
1.78–4.36 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.
0.148 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.
11
4 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for H16N16, 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 | 4.36 | 0.1478 | -6.377 | 1.36 |
| Pmna (No. 53) | orthorhombic | 4.16 | 0.1682 | -6.356 | 1.40 |
| P-1 (No. 2) | triclinic | 2.87 | 0.1924 | -6.332 | 1.27 |
| P-1 (No. 2) | triclinic | 1.78 | 0.3056 | -6.219 | 1.78 |
| Pmna (No. 53) | — | — | — | — | — |
| Pmna (No. 53) | — | — | — | — | — |
| Pmna (No. 53) | — | — | — | — | — |
| — | — | — | — | — | 1.19 |
| Pmna (No. 53) | — | — | — | — | — |
| Pmna (No. 53) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.35 |
Reference
Frequently Asked Questions
Common questions about H16N16, answered from cross-validated data.
What is the band gap of H16N16?
H16N16 has a DFT-computed band gap of 1.78–4.36 eV across 11 reported structures.
More questions
Is H16N16 a metal, semiconductor, or insulator?
With a wide band gap up to 4.36 eV it is an insulator / wide-band-gap material.
Is H16N16 thermodynamically stable?
H16N16 has a lowest energy above hull of 0.148 eV/atom (above hull).
What is the crystal structure of H16N16?
The lowest-energy reported polymorph of H16N16 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of H16N16?
The computed density of the ground-state structure of H16N16 is 1.36 g/cm³.
How many polymorphs of H16N16 are known?
11 structures of H16N16 are reported across 4 databases, spanning 4 distinct space groups.
What elements does H16N16 contain?
H16N16 contains H and N (2 elements).
Where does the data for H16N16 come from?
H16N16 data is cross-referenced from materials_project, aflow, omat24, cod.
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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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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