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Ti2CoIr

Alexandria ALEX

Alex-ID: agm005604104 · Space group: Cmcm (#63)

Basic Information

Formula
Ti2CoIr
Alex-ID
agm005604104
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.98
ų
Cell a
3.0098
Å
Cell b
4.1657
Å
Cell c
9.4506
Å
α angle
90.00
°
β angle
99.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CoIr
Ti
4.00 · 50.0%
Co
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.6019
eV/atom
Corrected total energy
-68.3643
eV
Raw total energy
-68.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
3.3850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

Ti3CoIr2 Ti3Co2Ir

Computed at

2023-07-13 16:40:19.632760

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: agm005604104).

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 agm005604104
data_agm005604104
_cell_length_a     3.00980
_cell_length_b     4.16568
_cell_length_c     9.45060
_cell_angle_alpha  89.99713
_cell_angle_beta   99.14857
_cell_angle_gamma  90.00006
_cell_volume       116.98287
_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 0.80533 0.74987 0.60985 1.00000
  Ti2 Ti 0.19467 0.25012 0.39015 1.00000
  Ti3 Ti 0.05387 0.75001 0.10890 1.00000
  Ti4 Ti 0.94613 0.24997 0.89110 1.00000
  Co1 Co 0.55418 0.25008 0.10907 1.00000
  Co2 Co 0.44582 0.74990 0.89093 1.00000
  Ir1 Ir 0.33444 0.24983 0.66798 1.00000
  Ir2 Ir 0.66556 0.75015 0.33202 1.00000
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