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Ti2Co3Ir

Alexandria ALEX

Alex-ID: agm034841651 · Space group: R-3m (#166)

Basic Information

Formula
Ti2Co3Ir
Alex-ID
agm034841651
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.75
ų
Cell a
4.8962
Å
Cell b
4.8962
Å
Cell c
4.8962
Å
α angle
57.77
°
β angle
57.77
°
γ angle
57.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Co3Ir
Ti
2.00 · 33.3%
Co
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.3788
eV/atom
Corrected total energy
-48.2953
eV
Raw total energy
-48.2953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2840
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_656_spg166

Decomposition

Ti5(CoIr2)2 TiCo3 Co

Computed at

2025-04-14 13:58:37

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: agm034841651).

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 agm034841651
data_agm034841651
_cell_length_a     4.89616
_cell_length_b     4.89616
_cell_length_c     4.89616
_cell_angle_alpha  57.77338
_cell_angle_beta   57.77338
_cell_angle_gamma  57.77338
_cell_volume       78.75068
_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 0.37825 0.37825 0.37825 1.00000
  Ti2 Ti 0.62175 0.62175 0.62175 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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