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Ti2Ga2Co3Ru

Alexandria ALEX

Alex-ID: agm011443597 · Space group: R3m (#160)

Basic Information

Formula
Ti2Ga2Co3Ru
Alex-ID
agm011443597
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
102.76
ų
Cell a
7.2312
Å
Cell b
7.2312
Å
Cell c
7.2312
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ga2Co3Ru
Ti
2.00 · 25.0%
Ga
2.00 · 25.0%
Co
3.00 · 37.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-56.7874
eV
Raw total energy
-56.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7041
Total magnetisation
0.8204
μB

Additional Information

Prototype ID

AB2C2D3_12_spg160

Decomposition

TiGaCoRu TiGaCo2

Computed at

2024-10-02 10:10:55.566163

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: agm011443597).

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 agm011443597
data_agm011443597
_cell_length_a     7.23123
_cell_length_b     7.23123
_cell_length_c     7.23123
_cell_angle_alpha  33.53003
_cell_angle_beta   33.53003
_cell_angle_gamma  33.53003
_cell_volume       102.76074
_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 0.12663 0.12663 0.12663 1.00000
  Ti2 Ti 0.62305 0.62305 0.62305 1.00000
  Ga1 Ga 0.37791 0.37791 0.37791 1.00000
  Ga2 Ga 0.87271 0.87271 0.87271 1.00000
  Co1 Co 0.50054 0.50054 0.50054 1.00000
  Co2 Co 0.75030 0.75030 0.75030 1.00000
  Co3 Co 0.24914 0.24914 0.24914 1.00000
  Ru1 Ru 0.99973 0.99973 0.99973 1.00000
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