CuGaTi2
CuGaTi2 has a DFT band gap of 0.02 eV across 2 reported structures in 2 space groups; its lowest-energy polymorph is orthorhombic (Immm (No. 71)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CuGaTi2, 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.
0.02 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.
2.925 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CuGaTi2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.02 | 2.9254 | -3.119 | 0.47 |
| Fm-3m (No. 225) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about CuGaTi2, answered from cross-validated data.
What is the band gap of CuGaTi2?
CuGaTi2 has a DFT-computed band gap of 0.02 eV across 2 reported structures.
More questions
Is CuGaTi2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is CuGaTi2 thermodynamically stable?
CuGaTi2 has a lowest energy above hull of 2.925 eV/atom (above hull).
What is the crystal structure of CuGaTi2?
The lowest-energy reported polymorph of CuGaTi2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of CuGaTi2?
The computed density of the ground-state structure of CuGaTi2 is 0.47 g/cm³.
How many polymorphs of CuGaTi2 are known?
2 structures of CuGaTi2 are reported across 2 databases, spanning 2 distinct space groups.
What elements does CuGaTi2 contain?
CuGaTi2 contains Cu, Ga, and Ti (3 elements).
Where does the data for CuGaTi2 come from?
CuGaTi2 data is cross-referenced from materials_project, nomad.
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Related Compounds
Other Heusler Alloys 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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