H8Li4N4
H8Li4N4 has a DFT band gap of 2.78–3.91 eV across 23 reported structures in 10 space groups; its lowest-energy polymorph is tetragonal (I-4 (No. 82)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for H8Li4N4, 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.
2.78–3.91 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for H8Li4N4, 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. |
|---|---|---|---|---|---|
| I-4 (No. 82) | tetragonal | 3.14 | 0.0000 | -4.850 | 1.23 |
| Fddd (No. 70) | orthorhombic | 3.55 | 0.0044 | -4.845 | 1.20 |
| P-421m (No. 113) | tetragonal | 0.00 | 0.0323 | -4.818 | 1.27 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0367 | -4.813 | 1.29 |
| P42/ncm (No. 138) | tetragonal | 3.43 | 0.0409 | -4.809 | 1.31 |
| P212121 (No. 19) | orthorhombic | 2.89 | 0.0554 | -4.795 | 1.23 |
| Pna21 (No. 33) | orthorhombic | 2.91 | 0.0837 | -4.766 | 1.18 |
| Cc (No. 9) | monoclinic | 2.78 | 0.0957 | -4.754 | 1.12 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2287 | -4.621 | 1.52 |
| Pbcm (No. 57) | orthorhombic | 3.91 | 0.2788 | -4.571 | 1.60 |
| — | — | — | — | — | 1.21 |
| I-4 (No. 82) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about H8Li4N4, answered from cross-validated data.
What is the band gap of H8Li4N4?
H8Li4N4 has a DFT-computed band gap of 2.78–3.91 eV across 23 reported structures.
More questions
Is H8Li4N4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.91 eV it is an insulator / wide-band-gap material.
Is H8Li4N4 thermodynamically stable?
Yes — H8Li4N4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of H8Li4N4?
The lowest-energy reported polymorph of H8Li4N4 is tetragonal symmetry, space group I-4 (No. 82).
What is the density of H8Li4N4?
The computed density of the ground-state structure of H8Li4N4 is 1.23 g/cm³.
How many polymorphs of H8Li4N4 are known?
23 structures of H8Li4N4 are reported across 3 databases, spanning 10 distinct space groups.
What elements does H8Li4N4 contain?
H8Li4N4 contains H, Li, and N (3 elements).
Where does the data for H8Li4N4 come from?
H8Li4N4 data is cross-referenced from materials_project, omat24, aflow.
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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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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