Hf2O8Pr2
This compound is a complex oxide containing hafnium, praseodymium, and oxygen. It is primarily utilized in advanced materials research, particularly in the development of specialized ceramics and electronic components.
HfOPr
Overview
Key Properties
Cross-validated computational properties for Hf2O8Pr2, 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.
0.19–0.30 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.
0.063 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf2O8Pr2, 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. |
|---|---|---|---|---|---|
| P43 (No. 78) | tetragonal | 0.19 | 0.0628 | -9.258 | 8.04 |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0776 | -9.244 | 7.57 |
| P213 (No. 198) | cubic | 0.30 | 0.0898 | -9.231 | 8.03 |
| I41/amd (No. 141) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| P2/c (No. 13) | — | — | — | — | — |
| — | — | — | — | — | 7.07 |
| P2/c (No. 13) | — | — | — | — | — |
Uses
Applications
Where Hf2O8Pr2 is used.
Ceramic researchElectronic component developmentMaterials science studies
Reference
Frequently Asked Questions
Common questions about Hf2O8Pr2, answered from cross-validated data.
What is Hf2O8Pr2?
This compound is a complex oxide containing hafnium, praseodymium, and oxygen. It is primarily utilized in advanced materials research, particularly in the development of specialized ceramics and electronic components.
More questions
What is Hf2O8Pr2 used for?
Hf2O8Pr2 is used in ceramic research, electronic component development, and materials science studies.
What is the band gap of Hf2O8Pr2?
Hf2O8Pr2 has a DFT-computed band gap of 0.19–0.30 eV across 8 reported structures.
Is Hf2O8Pr2 a metal, semiconductor, or insulator?
With a band gap up to 0.30 eV it is a semiconductor.
Is Hf2O8Pr2 thermodynamically stable?
Hf2O8Pr2 has a lowest energy above hull of 0.063 eV/atom (metastable).
What is the crystal structure of Hf2O8Pr2?
The lowest-energy reported polymorph of Hf2O8Pr2 is tetragonal symmetry, space group P43 (No. 78).
What is the density of Hf2O8Pr2?
The computed density of the ground-state structure of Hf2O8Pr2 is 8.04 g/cm³.
How many polymorphs of Hf2O8Pr2 are known?
8 structures of Hf2O8Pr2 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Hf2O8Pr2 contain?
Hf2O8Pr2 contains Hf, O, and Pr (3 elements).
Where does the data for Hf2O8Pr2 come from?
Hf2O8Pr2 data is cross-referenced from materials_project, aflow, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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