Hf2La4O10
Hf2La4O10 has a DFT band gap of 3.72–4.30 eV across 6 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Hf2La4O10, 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.
3.72–4.30 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.
0.024 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf2La4O10, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.30 | 0.0238 | -9.538 | 6.68 |
| Pnma (No. 62) | orthorhombic | 4.14 | 0.0284 | -9.533 | 7.06 |
| Cmcm (No. 63) | orthorhombic | 3.72 | 0.0760 | -9.485 | 6.26 |
| C2/c (No. 15) | monoclinic | 4.20 | 0.0773 | -9.484 | 6.92 |
| — | — | — | — | — | 5.63 |
| — | — | — | — | — | 5.11 |
Reference
Frequently Asked Questions
Common questions about Hf2La4O10, answered from cross-validated data.
What is the band gap of Hf2La4O10?
Hf2La4O10 has a DFT-computed band gap of 3.72–4.30 eV across 6 reported structures.
More questions
Is Hf2La4O10 a metal, semiconductor, or insulator?
With a wide band gap up to 4.30 eV it is an insulator / wide-band-gap material.
Is Hf2La4O10 thermodynamically stable?
Hf2La4O10 has a lowest energy above hull of 0.024 eV/atom (near hull (likely stable)).
What is the crystal structure of Hf2La4O10?
The lowest-energy reported polymorph of Hf2La4O10 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Hf2La4O10?
The computed density of the ground-state structure of Hf2La4O10 is 6.68 g/cm³.
How many polymorphs of Hf2La4O10 are known?
6 structures of Hf2La4O10 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Hf2La4O10 contain?
Hf2La4O10 contains Hf, La, and O (3 elements).
Where does the data for Hf2La4O10 come from?
Hf2La4O10 data is cross-referenced from materials_project, omat24.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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