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Ti2AlIr3

Alexandria ALEX

Alex-ID: agm005706103 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2AlIr3
Alex-ID
agm005706103
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.07
ų
Cell a
4.4677
Å
Cell b
7.1046
Å
Cell c
5.8767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlIr3
Ti
4.00 · 33.3%
Al
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.8555
eV/atom
Corrected total energy
-102.5024
eV
Raw total energy
-102.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
11.5095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

Ti5AlIr6 TiAlIr2

Computed at

2023-08-07 04:09:12.539395

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: agm005706103).

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 agm005706103
data_agm005706103
_cell_length_a     4.46775
_cell_length_b     7.10459
_cell_length_c     5.87668
_cell_angle_alpha  89.99976
_cell_angle_beta   89.99924
_cell_angle_gamma  71.67374
_cell_volume       177.07425
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.33508 0.32984 0.50000 1.00000
  Ti4 Ti 0.66492 0.67016 0.50000 1.00000
  Al1 Al 0.33645 0.32710 0.00000 1.00000
  Al2 Al 0.66355 0.67290 1.00000 1.00000
  Ir1 Ir 0.82797 0.34416 0.75236 1.00000
  Ir2 Ir 0.49997 1.00000 0.25108 1.00000
  Ir3 Ir 0.17203 0.65584 0.24764 1.00000
  Ir4 Ir 0.82787 0.34416 0.24764 1.00000
  Ir5 Ir 0.17213 0.65584 0.75236 1.00000
  Ir6 Ir 0.50003 0.00000 0.74892 1.00000
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