Navigation

HEAS Data Platform · Materials Science Database

Ti3In8Ir3

Alexandria ALEX

Alex-ID: agm008355439 · Space group: Immm (#71)

Basic Information

Formula
Ti3In8Ir3
Alex-ID
agm008355439
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.50
ų
Cell a
8.6845
Å
Cell b
8.6845
Å
Cell c
8.6845
Å
α angle
151.46
°
β angle
97.33
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3In8Ir3
Ti
3.00 · 21.4%
In
8.00 · 57.1%
Ir
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3563
eV/atom
Formation energy
-0.0120
eV/atom
Corrected total energy
-72.5932
eV
Raw total energy
-72.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.1723
Total magnetisation
0.6927
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

In TiIr

Computed at

2024-07-14 01:58:10.616436

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: agm008355439).

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 agm008355439
data_agm008355439
_cell_length_a     8.68447
_cell_length_b     8.68447
_cell_length_c     8.68447
_cell_angle_alpha  151.46127
_cell_angle_beta   97.33045
_cell_angle_gamma  89.65129
_cell_volume       302.49643
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.86075 0.86075 0.00000 1.00000
  Ti3 Ti 0.13925 0.13925 0.00000 1.00000
  In1 In 0.33526 0.63921 0.69605 1.00000
  In2 In 0.66474 0.36079 0.30395 1.00000
  In3 In 0.94316 0.63921 0.30395 1.00000
  In4 In 0.05684 0.36079 0.69605 1.00000
  In5 In 0.48659 0.86391 0.62267 1.00000
  In6 In 0.51341 0.13609 0.37733 1.00000
  In7 In 0.24124 0.86391 0.37733 1.00000
  In8 In 0.75876 0.13609 0.62267 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.83477 0.00000 0.83477 1.00000
  Ir3 Ir 0.16523 0.00000 0.16523 1.00000
Get direct link