Ca2HfO4
Ca2HfO4 is a stable, insulating oxide material investigated for its potential role in oxygen-ion conduction applications.
About Ca2HfO4
Ca2HfO4 is a wide-band-gap insulating oxide that belongs to the broader family of fluorite-related materials. Its electronic character and structural stability make it a subject of interest for researchers investigating oxygen-ion transport mechanisms in complex oxide systems.
As a near-hull phase, this compound is recognized as a viable candidate for experimental synthesis. Its structural versatility, supported by multiple reported configurations, positions it as a relevant material for exploring high-temperature ionic conduction and dielectric applications.
Key Properties
Cross-validated computational properties for Ca2HfO4, 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 Ca2HfO4, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 3.84 | 0.0039 | -8.493 | 5.85 |
| Pbca (No. 61) | orthorhombic | 4.53 | 0.0251 | -8.472 | 5.43 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 5.43 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 5.70 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 5.56 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 5.73 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 5.96 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 5.83 |
| Pbam (No. 55) | — | — | — | — | — |
| Pbca (No. 61) | — | — | — | — | — |
Applications
Where Ca2HfO4 is used.
Frequently Asked Questions
Common questions about Ca2HfO4, answered from cross-validated data.
What is Ca2HfO4?
Ca2HfO4 is a stable, insulating oxide material investigated for its potential role in oxygen-ion conduction applications.
What is Ca2HfO4 used for?
What is the band gap of Ca2HfO4?
Is Ca2HfO4 a metal, semiconductor, or insulator?
Is Ca2HfO4 thermodynamically stable?
What is the crystal structure of Ca2HfO4?
What is the density of Ca2HfO4?
How many polymorphs of Ca2HfO4 are known?
What elements does Ca2HfO4 contain?
Where does the data for Ca2HfO4 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the class of fluorite-related oxides, Ca2HfO4 shares structural motifs with compounds like CaHfO3 and Y2HfO5. While many members of this group, such as La2Zr2O7 or Y2Zr2O7, are extensively characterized for their electrolyte properties, Ca2HfO4 offers a distinct compositional variation that helps map the stability limits and conduction pathways of hafnium-based ionic conductors.
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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