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Ti3CoIr2

Alexandria ALEX

Alex-ID: agm005706099 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3CoIr2
Alex-ID
agm005706099
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.46
ų
Cell a
4.2400
Å
Cell b
6.7012
Å
Cell c
6.4727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3CoIr2
Ti
6.00 · 50.0%
Co
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.6943
eV/atom
Corrected total energy
-105.3921
eV
Raw total energy
-105.3921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.1891
Total magnetisation
3.0033
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ti3CoIr2

Computed at

2023-08-25 06:58:00.624378

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: agm005706099).

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 agm005706099
data_agm005706099
_cell_length_a     4.24004
_cell_length_b     6.70116
_cell_length_c     6.47273
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99976
_cell_angle_gamma  71.55671
_cell_volume       174.46482
_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 0.83030 0.33937 0.76190 1.00000
  Ti2 Ti 0.50001 0.00000 0.24327 1.00000
  Ti3 Ti 0.16970 0.66063 0.23810 1.00000
  Ti4 Ti 0.83032 0.33937 0.23810 1.00000
  Ti5 Ti 0.16968 0.66063 0.76190 1.00000
  Ti6 Ti 0.49999 1.00000 0.75673 1.00000
  Co1 Co 0.33349 0.33301 1.00000 1.00000
  Co2 Co 0.66651 0.66699 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.33378 0.33244 0.50000 1.00000
  Ir4 Ir 0.66622 0.66756 0.50000 1.00000
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