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Ti2Ga2Cu

Alexandria ALEX

Alex-ID: agm034242595 · Space group: Amm2 (#38)

Basic Information

Formula
Ti2Ga2Cu
Alex-ID
agm034242595
Elements
3
Sites
5
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
75.60
ų
Cell a
6.7340
Å
Cell b
6.7340
Å
Cell c
2.8723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ga2Cu
Ti
2.00 · 40.0%
Ga
2.00 · 40.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.3617
eV/atom
Corrected total energy
-27.8167
eV
Raw total energy
-27.8167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9203
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_478_spg65

Decomposition

TiGa TiGaCu

Computed at

2025-04-14 13:17:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034242595).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034242595
data_agm034242595
_cell_length_a     6.73400
_cell_length_b     6.73400
_cell_length_c     2.87233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.51950
_cell_volume       75.60081
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.30212 0.69788 0.50000 1.00000
  Ti2 Ti 0.08104 0.91896 0.50000 1.00000
  Ga1 Ga 0.69540 0.30460 0.00000 1.00000
  Ga2 Ga 0.48948 0.51052 0.00000 1.00000
  Cu1 Cu 0.89008 0.10992 0.00000 1.00000
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