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Ti3Al3Co2Cu

Alexandria ALEX

Alex-ID: agm033903608 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ti3Al3Co2Cu
Alex-ID
agm033903608
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
127.78
ų
Cell a
6.9356
Å
Cell b
6.9356
Å
Cell c
3.0674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Al3Co2Cu
Ti
3.00 · 33.3%
Al
3.00 · 33.3%
Co
2.00 · 22.2%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.4498
eV/atom
Corrected total energy
-57.3770
eV
Raw total energy
-57.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9818
Total magnetisation
0.6052
μB

Additional Information

Prototype ID

AB2C3D3_56_spg1

Decomposition

TiAlCo2 Ti2Al5Cu Ti13Al9Co8 TiAlCu2

Computed at

2025-02-06 20:33:40

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: agm033903608).

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 agm033903608
data_agm033903608
_cell_length_a     6.93560
_cell_length_b     6.93560
_cell_length_c     3.06736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.78030
_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 0.64090 0.70994 0.50000 1.00000
  Ti2 Ti 0.06904 0.35910 0.50000 1.00000
  Ti3 Ti 0.29006 0.93096 0.50000 1.00000
  Al1 Al 0.93026 0.61013 0.00000 1.00000
  Al2 Al 0.67987 0.06974 0.00000 1.00000
  Al3 Al 0.38987 0.32013 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.50000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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