H4Li8N4
H4Li8N4 has a DFT band gap of 2.08–2.82 eV across 10 reported structures in 7 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for H4Li8N4, 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.
2.08–2.82 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.
10
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for H4Li8N4, 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 | 2.08 | 0.0000 | -4.470 | 1.38 |
| Imma (No. 74) | orthorhombic | 2.79 | 0.0083 | -4.462 | 1.50 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.0086 | -4.462 | 1.49 |
| P42/m (No. 84) | tetragonal | 2.60 | 0.0311 | -4.439 | 1.49 |
| Imm2 (No. 44) | orthorhombic | 2.82 | 0.0646 | -4.406 | 1.45 |
| R3m (No. 160) | trigonal | 2.56 | 0.0858 | -4.385 | 1.41 |
| — | — | — | — | — | 1.50 |
| — | — | — | — | — | 1.27 |
| P42 (No. 77) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about H4Li8N4, answered from cross-validated data.
What is the band gap of H4Li8N4?
H4Li8N4 has a DFT-computed band gap of 2.08–2.82 eV across 10 reported structures.
More questions
Is H4Li8N4 a metal, semiconductor, or insulator?
With a band gap up to 2.82 eV it is a semiconductor.
Is H4Li8N4 thermodynamically stable?
Yes — H4Li8N4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of H4Li8N4?
The lowest-energy reported polymorph of H4Li8N4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of H4Li8N4?
The computed density of the ground-state structure of H4Li8N4 is 1.38 g/cm³.
How many polymorphs of H4Li8N4 are known?
10 structures of H4Li8N4 are reported across 3 databases, spanning 7 distinct space groups.
What elements does H4Li8N4 contain?
H4Li8N4 contains H, Li, and N (3 elements).
Where does the data for H4Li8N4 come from?
H4Li8N4 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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