AlH12N3O8P2
AlH12N3O8P2 is a thermodynamically stable, wide-gap insulating inorganic compound composed of aluminum, nitrogen, oxygen, and phosphorus.
About AlH12N3O8P2
AlH12N3O8P2 is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material residing on the convex hull, it represents a robust structural configuration that maintains integrity under standard conditions.
This material is of interest for research into specialized chemical frameworks where wide-gap electronic properties are required. Its unique combination of aluminum, nitrogen, oxygen, and phosphorus suggests potential utility in technical applications requiring stable, non-conductive solid-state matrices.
Key Properties
Cross-validated computational properties for AlH12N3O8P2, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AlH12N3O8P2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for AlH12N3O8P2, 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 | 4.69 | 0.0000 | -6.182 | 1.74 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.45 |
Frequently Asked Questions
Common questions about AlH12N3O8P2, answered from cross-validated data.
What is AlH12N3O8P2?
AlH12N3O8P2 is a thermodynamically stable, wide-gap insulating inorganic compound composed of aluminum, nitrogen, oxygen, and phosphorus.
What is the band gap of AlH12N3O8P2?
Is AlH12N3O8P2 a metal, semiconductor, or insulator?
Is AlH12N3O8P2 thermodynamically stable?
What is the crystal structure of AlH12N3O8P2?
What is the density of AlH12N3O8P2?
How many polymorphs of AlH12N3O8P2 are known?
What elements does AlH12N3O8P2 contain?
Where does the data for AlH12N3O8P2 come from?
How It Compares
As a singular entry in this structural category, AlH12N3O8P2 serves as a foundational reference point for exploring the stability and insulating behavior of similar aluminum-based phosphate-nitrogen frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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