H4Al6F2Li6O28P6
H4Al6F2Li6O28P6 has a DFT band gap of 5.77 eV across 3 reported structures in 1 space group; its lowest-energy polymorph is triclinic (P1 (No. 1)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for H4Al6F2Li6O28P6, 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.
5.77 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.
0.011 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for H4Al6F2Li6O28P6, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 5.77 | 0.0110 | -7.129 | 2.96 |
| — | — | — | — | — | 2.94 |
| — | — | — | — | — | 1.98 |
Reference
Frequently Asked Questions
Common questions about H4Al6F2Li6O28P6, answered from cross-validated data.
What is the band gap of H4Al6F2Li6O28P6?
H4Al6F2Li6O28P6 has a DFT-computed band gap of 5.77 eV across 3 reported structures.
More questions
Is H4Al6F2Li6O28P6 a metal, semiconductor, or insulator?
With a wide band gap up to 5.77 eV it is an insulator / wide-band-gap material.
Is H4Al6F2Li6O28P6 thermodynamically stable?
H4Al6F2Li6O28P6 has a lowest energy above hull of 0.011 eV/atom (near hull (likely stable)).
What is the crystal structure of H4Al6F2Li6O28P6?
The lowest-energy reported polymorph of H4Al6F2Li6O28P6 is triclinic symmetry, space group P1 (No. 1).
What is the density of H4Al6F2Li6O28P6?
The computed density of the ground-state structure of H4Al6F2Li6O28P6 is 2.96 g/cm³.
How many polymorphs of H4Al6F2Li6O28P6 are known?
3 structures of H4Al6F2Li6O28P6 are reported across 2 databases, spanning 1 distinct space group.
What elements does H4Al6F2Li6O28P6 contain?
H4Al6F2Li6O28P6 contains Al, F, H, Li, O, and P (6 elements).
Where does the data for H4Al6F2Li6O28P6 come from?
H4Al6F2Li6O28P6 data is cross-referenced from materials_project, omat24.
Explore
Related Compounds
Other NASICON-Type Electrolytes 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).
Analyze H4Al6F2Li6O28P6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →