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Ti3Co2Ir

Alexandria ALEX

Alex-ID: agm034674177 · Space group: Immm (#71)

Basic Information

Formula
Ti3Co2Ir
Alex-ID
agm034674177
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.85
ų
Cell a
7.4345
Å
Cell b
7.4345
Å
Cell c
7.4345
Å
α angle
146.43
°
β angle
131.79
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Co2Ir
Ti
6.00 · 50.0%
Co
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.5539
eV/atom
Corrected total energy
-100.2332
eV
Raw total energy
-100.2332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.3044
Total magnetisation
5.1804
μB

Additional Information

Prototype ID

AB2C3_1321_spg12

Decomposition

Ti3Co2Ir

Computed at

2024-10-26 07:14:53.577015

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: agm034674177).

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 agm034674177
data_agm034674177
_cell_length_a     7.43451
_cell_length_b     7.43451
_cell_length_c     7.43451
_cell_angle_alpha  146.42969
_cell_angle_beta   131.79488
_cell_angle_gamma  60.02159
_cell_volume       167.85291
_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 0.41719 0.16351 0.25368 1.00000
  Ti2 Ti 0.09017 0.83649 0.25368 1.00000
  Ti3 Ti 0.58281 0.83649 0.74632 1.00000
  Ti4 Ti 0.74285 0.50000 0.24285 1.00000
  Ti5 Ti 0.25715 0.50000 0.75715 1.00000
  Ti6 Ti 0.90983 0.16351 0.74632 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.66782 0.66782 0.00000 1.00000
  Co4 Co 0.33218 0.33218 0.00000 1.00000
  Ir1 Ir 0.16637 0.66637 0.50000 1.00000
  Ir2 Ir 0.83363 0.33363 0.50000 1.00000
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