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Tl4Ir5

Alexandria ALEX

Alex-ID: agm005504343 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl4Ir5
Alex-ID
agm005504343
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.66
ų
Cell a
6.5854
Å
Cell b
6.5854
Å
Cell c
6.5854
Å
α angle
96.12
°
β angle
96.12
°
γ angle
141.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Ir5
Tl
4.00 · 44.4%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6088
eV/atom
Formation energy
0.6088
eV/atom
Corrected total energy
-48.2907
eV
Raw total energy
-48.2907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Ir Tl

Computed at

2023-03-19 13:19:13.045362

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: agm005504343).

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 agm005504343
data_agm005504343
_cell_length_a     6.58538
_cell_length_b     6.58538
_cell_length_c     6.58538
_cell_angle_alpha  96.12408
_cell_angle_beta   96.12408
_cell_angle_gamma  141.87224
_cell_volume       166.65752
_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
  Tl1 Tl 0.69126 0.00000 0.69126 1.00000
  Tl2 Tl 0.30874 0.00000 0.30874 1.00000
  Tl3 Tl 0.00000 0.30874 0.30874 1.00000
  Tl4 Tl 0.00000 0.69126 0.69126 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.65945 0.34055 0.00000 1.00000
  Ir3 Ir 0.34055 0.65945 0.00000 1.00000
  Ir4 Ir 0.34055 0.34055 0.68109 1.00000
  Ir5 Ir 0.65945 0.65945 0.31891 1.00000
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