PmBr3
PmBr3 is a thermodynamically stable semiconducting promethium bromide used in fundamental rare-earth materials research.
About PmBr3
PmBr3 is a semiconducting bromide compound containing the rare-earth element promethium. As a thermodynamically stable member of the lanthanide halide family, it occupies a significant position on the convex hull, indicating robust structural integrity under standard conditions.
This material is of particular interest in fundamental actinide and lanthanide science, where its electronic properties are studied to better understand the behavior of radioactive rare-earth elements. Its structural diversity is highlighted by numerous reported configurations across multiple materials databases.
Key Properties
Cross-validated computational properties for PmBr3, 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 PmBr3. 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 PmBr3, 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/mmc (No. 194) | hexagonal | 2.88 | 0.0000 | -4.678 | 3.81 |
| P63/mmc (No. 194) | hexagonal | 2.41 | 0.0000 | -1.846 | — |
| — | — | 2.25 | 0.0000 | -2.042 | — |
| C2/m (No. 12) | monoclinic | 2.46 | 0.0885 | -1.757 | — |
| — | — | 1.63 | 0.4063 | -1.636 | — |
| — | — | 1.80 | 0.4217 | -1.621 | — |
| — | — | 0.49 | 0.5952 | -1.447 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.23 |
| Cm (No. 8) | monoclinic | — | — | — | 4.24 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.07 |
| Cm (No. 8) | monoclinic | — | — | — | 4.23 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.34 |
Applications
Where PmBr3 is used.
Frequently Asked Questions
Common questions about PmBr3, answered from cross-validated data.
What is PmBr3?
PmBr3 is a thermodynamically stable semiconducting promethium bromide used in fundamental rare-earth materials research.
What is PmBr3 used for?
What is the band gap of PmBr3?
Is PmBr3 a metal, semiconductor, or insulator?
Is PmBr3 thermodynamically stable?
What is the crystal structure of PmBr3?
What is the density of PmBr3?
How many polymorphs of PmBr3 are known?
What elements does PmBr3 contain?
Where does the data for PmBr3 come from?
How It Compares
As a specialized rare-earth halide, PmBr3 serves as a critical reference point for understanding the periodic trends of lanthanide bromides, providing essential data for comparative studies of radioactive halide stability.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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