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Ti6Co2Ir

Alexandria ALEX

Alex-ID: agm005694826 · Space group: Immm (#71)

Basic Information

Formula
Ti6Co2Ir
Alex-ID
agm005694826
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.53
ų
Cell a
7.0925
Å
Cell b
7.0925
Å
Cell c
7.0925
Å
α angle
108.39
°
β angle
110.72
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Co2Ir
Ti
12.00 · 66.7%
Co
4.00 · 22.2%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.4026
eV/atom
Corrected total energy
-148.2030
eV
Raw total energy
-148.2030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.7533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ti4Ir TiCo

Computed at

2023-07-09 19:35:50.442829

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: agm005694826).

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 agm005694826
data_agm005694826
_cell_length_a     7.09252
_cell_length_b     7.09252
_cell_length_c     7.09252
_cell_angle_alpha  108.38835
_cell_angle_beta   110.71792
_cell_angle_gamma  109.31592
_cell_volume       274.53436
_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 0.52758 0.71287 0.81471 1.00000
  Ti2 Ti 0.47242 0.28713 0.18529 1.00000
  Ti3 Ti 0.10183 0.28713 0.81471 1.00000
  Ti4 Ti 0.89817 0.71287 0.18529 1.00000
  Ti5 Ti 0.79983 0.75789 0.55772 1.00000
  Ti6 Ti 0.20017 0.24211 0.44228 1.00000
  Ti7 Ti 0.20017 0.75789 0.95805 1.00000
  Ti8 Ti 0.79983 0.24211 0.04195 1.00000
  Ti9 Ti 0.71736 0.39270 0.67534 1.00000
  Ti10 Ti 0.28264 0.60730 0.32466 1.00000
  Ti11 Ti 0.28264 0.95798 0.67534 1.00000
  Ti12 Ti 0.71736 0.04202 0.32466 1.00000
  Co1 Co 0.50000 0.35595 0.85595 1.00000
  Co2 Co 0.50000 0.64405 0.14405 1.00000
  Co3 Co 0.64767 1.00000 0.64767 1.00000
  Co4 Co 0.35233 0.00000 0.35233 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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