Gd8O28Zr8
Gd8O28Zr8 has a DFT band gap of 1.07–3.15 eV across 7 reported structures in 5 space groups; its lowest-energy polymorph is cubic (Fd-3m (No. 227)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Gd8O28Zr8, 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.
1.07–3.15 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.
0.004 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.
7
2 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Gd8O28Zr8, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 2.81 | 0.0043 | -11.109 | 6.84 |
| P21/c (No. 14) | monoclinic | 3.15 | 0.0792 | -11.034 | 6.41 |
| Pmna (No. 53) | orthorhombic | 2.03 | 0.0851 | -11.028 | 6.66 |
| Imma (No. 74) | orthorhombic | 1.07 | 0.1819 | -10.931 | 6.78 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2728 | -10.840 | 6.90 |
| P1 (No. 1) | triclinic | 2.68 | 0.2807 | -10.832 | 5.13 |
| — | — | — | — | — | 6.66 |
Reference
Frequently Asked Questions
Common questions about Gd8O28Zr8, answered from cross-validated data.
What is the band gap of Gd8O28Zr8?
Gd8O28Zr8 has a DFT-computed band gap of 1.07–3.15 eV across 7 reported structures.
More questions
Is Gd8O28Zr8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.15 eV it is an insulator / wide-band-gap material.
Is Gd8O28Zr8 thermodynamically stable?
Gd8O28Zr8 has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of Gd8O28Zr8?
The lowest-energy reported polymorph of Gd8O28Zr8 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of Gd8O28Zr8?
The computed density of the ground-state structure of Gd8O28Zr8 is 6.84 g/cm³.
How many polymorphs of Gd8O28Zr8 are known?
7 structures of Gd8O28Zr8 are reported across 2 databases, spanning 5 distinct space groups.
What elements does Gd8O28Zr8 contain?
Gd8O28Zr8 contains Gd, O, and Zr (3 elements).
Where does the data for Gd8O28Zr8 come from?
Gd8O28Zr8 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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