Hf8O40Y16
Hf8O40Y16 has a DFT band gap of 4.05–4.56 eV across 6 reported structures in 4 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Hf8O40Y16, 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.
4.05–4.56 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.
0.001 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, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf8O40Y16, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 4.38 | 0.0013 | -9.942 | 5.88 |
| Pnma (No. 62) | orthorhombic | 4.05 | 0.0057 | -9.937 | 6.65 |
| C2/c (No. 15) | monoclinic | 4.56 | 0.0289 | -9.914 | 6.27 |
| Pnma (No. 62) | orthorhombic | 4.24 | 0.0370 | -9.906 | 6.19 |
| P21/c (No. 14) | monoclinic | 4.40 | 0.0721 | -9.871 | 6.57 |
| — | — | — | — | — | 6.23 |
Reference
Frequently Asked Questions
Common questions about Hf8O40Y16, answered from cross-validated data.
What is the band gap of Hf8O40Y16?
Hf8O40Y16 has a DFT-computed band gap of 4.05–4.56 eV across 6 reported structures.
More questions
Is Hf8O40Y16 a metal, semiconductor, or insulator?
With a wide band gap up to 4.56 eV it is an insulator / wide-band-gap material.
Is Hf8O40Y16 thermodynamically stable?
Hf8O40Y16 has a lowest energy above hull of 0.001 eV/atom (near hull (likely stable)).
What is the crystal structure of Hf8O40Y16?
The lowest-energy reported polymorph of Hf8O40Y16 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Hf8O40Y16?
The computed density of the ground-state structure of Hf8O40Y16 is 5.88 g/cm³.
How many polymorphs of Hf8O40Y16 are known?
6 structures of Hf8O40Y16 are reported across 2 databases, spanning 4 distinct space groups.
What elements does Hf8O40Y16 contain?
Hf8O40Y16 contains Hf, O, and Y (3 elements).
Where does the data for Hf8O40Y16 come from?
Hf8O40Y16 data is cross-referenced from materials_project, omat24.
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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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