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Ti6Ga2Co

Alexandria ALEX

Alex-ID: agm002190835 · Space group: P-62m (#189)

Basic Information

Formula
Ti6Ga2Co
Alex-ID
agm002190835
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
143.64
ų
Cell a
3.0791
Å
Cell b
7.3394
Å
Cell c
7.3394
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Ga2Co
Co
1.00 · 11.1%
Ga
2.00 · 22.2%
Ti
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3617
eV/atom
Corrected total energy
-63.8071
eV
Raw total energy
-63.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Ti5Co3 Ti3Ga Ti2Ga

Computed at

2018-06-10 08:56:04

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: agm002190835).

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 agm002190835
data_agm002190835
_cell_length_a     3.07910
_cell_length_b     7.33936
_cell_length_c     7.33936
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.63861
_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
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.66667 0.33333 1.00000
  Ga2 Ga 0.00000 0.33333 0.66667 1.00000
  Ti1 Ti 0.00000 0.74648 0.74648 1.00000
  Ti2 Ti 0.00000 0.25352 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.25352 1.00000
  Ti4 Ti 0.50000 0.00000 0.60461 1.00000
  Ti5 Ti 0.50000 0.60461 0.00000 1.00000
  Ti6 Ti 0.50000 0.39539 0.39539 1.00000
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