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Ti3Ga3CoCu2

Alexandria ALEX

Alex-ID: agm036699575 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ti3Ga3CoCu2
Alex-ID
agm036699575
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
260.03
ų
Cell a
6.8640
Å
Cell b
6.8640
Å
Cell c
6.3728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga3CoCu2
Ti
6.00 · 33.3%
Ga
6.00 · 33.3%
Co
2.00 · 11.1%
Cu
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.3782
eV/atom
Corrected total energy
-103.2412
eV
Raw total energy
-103.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0694
eV
DOS at Fermi level
11.3921
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

Ti5(Ga2Co)2 TiGa2Cu Cu

Computed at

2024-11-01 10:46:08.005828

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: agm036699575).

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 agm036699575
data_agm036699575
_cell_length_a     6.86402
_cell_length_b     6.86402
_cell_length_c     6.37276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.02524
_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 0.75883 0.04160 0.50000 1.00000
  Ti2 Ti 0.28276 0.24117 0.50000 1.00000
  Ti3 Ti 0.95840 0.71724 0.50000 1.00000
  Ti4 Ti 0.32168 0.26830 0.00000 1.00000
  Ti5 Ti 0.73170 0.05338 0.00000 1.00000
  Ti6 Ti 0.94662 0.67832 0.00000 1.00000
  Ga1 Ga 0.60506 0.65545 0.24984 1.00000
  Ga2 Ga 0.05039 0.39494 0.24984 1.00000
  Ga3 Ga 0.34455 0.94961 0.24984 1.00000
  Ga4 Ga 0.60506 0.65545 0.75016 1.00000
  Ga5 Ga 0.05039 0.39494 0.75016 1.00000
  Ga6 Ga 0.34455 0.94961 0.75016 1.00000
  Co1 Co 0.00000 0.00000 0.78589 1.00000
  Co2 Co 0.00000 0.00000 0.21411 1.00000
  Cu1 Cu 0.33333 0.66667 0.50000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
  Cu3 Cu 0.66667 0.33333 0.28637 1.00000
  Cu4 Cu 0.66667 0.33333 0.71363 1.00000
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