O12Pr4
O12Pr4 is a semiconducting praseodymium oxide phase known for its structural diversity and metastable nature.
About O12Pr4
O12Pr4 is a complex praseodymium oxide characterized by its semiconducting electronic nature. Its structural arrangement reflects the intricate coordination chemistry often found in rare-earth oxygen systems, where multiple configurations can exist under varying conditions.
Due to its position relative to the thermodynamic ground state, this compound is considered metastable. The existence of numerous reported structural variants highlights the flexibility of the praseodymium-oxygen framework and its interest in fundamental materials research.
Key Properties
Cross-validated computational properties for O12Pr4, 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.
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 O12Pr4, 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. |
|---|---|---|---|---|---|
| P63/m (No. 176) | hexagonal | 0.63 | 0.3924 | -6.848 | 5.18 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Im-3 (No. 204) | — | — | — | — | — |
Frequently Asked Questions
Common questions about O12Pr4, answered from cross-validated data.
What is O12Pr4?
O12Pr4 is a semiconducting praseodymium oxide phase known for its structural diversity and metastable nature.
What is the band gap of O12Pr4?
Is O12Pr4 a metal, semiconductor, or insulator?
Is O12Pr4 thermodynamically stable?
What is the crystal structure of O12Pr4?
What is the density of O12Pr4?
How many polymorphs of O12Pr4 are known?
What elements does O12Pr4 contain?
Where does the data for O12Pr4 come from?
How It Compares
As a specialized praseodymium oxide, O12Pr4 represents a unique structural configuration within the broader family of rare-earth oxides, distinguished by its specific stoichiometry and electronic behavior.
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).
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