As12Ba12H12O48
As12Ba12H12O48 is a stable, insulating inorganic compound composed of arsenic, barium, hydrogen, and oxygen.
About As12Ba12H12O48
As12Ba12H12O48 is a complex inorganic compound characterized by its wide-gap insulating electronic profile. Its position on the convex hull indicates that it is a thermodynamically stable phase, suggesting robust structural integrity under standard conditions.
This material represents a specialized arrangement of arsenic, barium, hydrogen, and oxygen atoms. Its insulating nature and stability make it an interesting subject for fundamental research into complex oxide-based frameworks and their potential for electronic or structural applications.
Key Properties
Cross-validated computational properties for As12Ba12H12O48, 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.
Reported Structures
Lowest-energy structures reported for As12Ba12H12O48, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 3.93 | 0.0000 | -6.509 | 4.23 |
| P21 (No. 4) | monoclinic | 3.46 | 0.0079 | -6.501 | 4.32 |
| P21 (No. 4) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.28 |
| No. 0 | unknown | — | — | — | 2.30 |
Frequently Asked Questions
Common questions about As12Ba12H12O48, answered from cross-validated data.
What is As12Ba12H12O48?
As12Ba12H12O48 is a stable, insulating inorganic compound composed of arsenic, barium, hydrogen, and oxygen.
What is the band gap of As12Ba12H12O48?
Is As12Ba12H12O48 a metal, semiconductor, or insulator?
Is As12Ba12H12O48 thermodynamically stable?
What is the crystal structure of As12Ba12H12O48?
What is the density of As12Ba12H12O48?
How many polymorphs of As12Ba12H12O48 are known?
What elements does As12Ba12H12O48 contain?
Where does the data for As12Ba12H12O48 come from?
How It Compares
As a unique inorganic phase, As12Ba12H12O48 occupies a distinct niche within the landscape of complex arsenic-barium oxides. While many similar compounds are explored for their specific coordination environments, this material is notable for its thermodynamic stability, which distinguishes it from metastable phases that often require precise synthesis conditions to preserve.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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