Ga64O96
Ga64O96 has a DFT band gap of 0.47–2.40 eV across 35 reported structures in 6 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ga64O96, 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.
0.47–2.40 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
35
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ga64O96, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.01 | 0.0000 | -6.449 | 5.89 |
| R-3c (No. 167) | trigonal | 2.40 | 0.0114 | -6.438 | 6.42 |
| P1 (No. 1) | triclinic | 2.04 | 0.1470 | -6.302 | 4.77 |
| P1 (No. 1) | triclinic | 2.05 | 0.1568 | -6.292 | 4.63 |
| P1 (No. 1) | triclinic | 2.15 | 0.1671 | -6.282 | 4.74 |
| P1 (No. 1) | triclinic | 2.02 | 0.1746 | -6.274 | 4.73 |
| P1 (No. 1) | triclinic | 1.83 | 0.1865 | -6.263 | 4.91 |
| P1 (No. 1) | triclinic | 0.01 | 0.2170 | -6.232 | 5.49 |
| Cmcm (No. 63) | orthorhombic | 1.20 | 0.2841 | -6.165 | 6.45 |
| C2/c (No. 15) | monoclinic | 0.47 | 1.8805 | -4.568 | 3.12 |
| — | — | — | — | — | — |
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Reference
Frequently Asked Questions
Common questions about Ga64O96, answered from cross-validated data.
What is the band gap of Ga64O96?
Ga64O96 has a DFT-computed band gap of 0.47–2.40 eV across 35 reported structures.
More questions
Is Ga64O96 a metal, semiconductor, or insulator?
With a band gap up to 2.40 eV it is a semiconductor.
Is Ga64O96 thermodynamically stable?
Yes — Ga64O96 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ga64O96?
The lowest-energy reported polymorph of Ga64O96 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Ga64O96?
The computed density of the ground-state structure of Ga64O96 is 5.89 g/cm³.
How many polymorphs of Ga64O96 are known?
35 structures of Ga64O96 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Ga64O96 contain?
Ga64O96 contains Ga and O (2 elements).
Where does the data for Ga64O96 come from?
Ga64O96 data is cross-referenced from materials_project, nomad.
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Related Compounds
Other Wide-Bandgap Oxide Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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