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Ti5Ir3

Alexandria ALEX

Alex-ID: agm007948482 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Ti5Ir3
Alex-ID
agm007948482
Elements
2
Sites
8
Space group
Im-3m (#229)
Crystal system
cubic
Volume
121.59
ų
Cell a
5.4055
Å
Cell b
5.4055
Å
Cell c
5.4055
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ir3
Ti
5.00 · 62.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.7305
eV/atom
Corrected total energy
-71.9019
eV
Raw total energy
-71.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5088
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_364_spg2

Decomposition

Ti5Ir3

Computed at

2024-05-10 18:04:36.002395

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: agm007948482).

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 agm007948482
data_agm007948482
_cell_length_a     5.40550
_cell_length_b     5.40550
_cell_length_c     5.40550
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       121.58681
_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 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Ti5 Ti 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
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