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TiGaCo

Alexandria ALEX

Alex-ID: agm005641898 · Space group: R3m (#160)

Basic Information

Formula
TiGaCo
Alex-ID
agm005641898
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
85.90
ų
Cell a
4.0990
Å
Cell b
4.0992
Å
Cell c
6.3607
Å
α angle
89.99
°
β angle
108.80
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGaCo
Ti
2.00 · 33.3%
Ga
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.4549
eV/atom
Corrected total energy
-38.8254
eV
Raw total energy
-38.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.3641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_678_spg160

Decomposition

Ti8Ga15Co7 Ti5(Ga2Co)2 TiGaCo2

Computed at

2023-06-19 12:47:51.293833

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: agm005641898).

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 agm005641898
data_agm005641898
_cell_length_a     4.09898
_cell_length_b     4.09918
_cell_length_c     6.36073
_cell_angle_alpha  89.99011
_cell_angle_beta   108.80119
_cell_angle_gamma  120.01059
_cell_volume       85.90248
_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 0.05720 0.16198 0.21919 1.00000
  Ti2 Ti 0.71670 0.99161 0.70832 1.00000
  Ga1 Ga 0.56050 0.41359 0.97408 1.00000
  Ga2 Ga 0.88747 0.57699 0.46444 1.00000
  Co1 Co 0.16226 0.71449 0.87675 1.00000
  Co2 Co 0.43335 0.85002 0.28336 1.00000
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