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Tl2Ir

Alexandria ALEX

Alex-ID: agm005444622 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tl2Ir
Alex-ID
agm005444622
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
136.73
ų
Cell a
13.3731
Å
Cell b
13.3731
Å
Cell c
13.3731
Å
α angle
166.17
°
β angle
166.17
°
γ angle
19.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ir
Tl
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4318
eV/atom
Formation energy
0.4318
eV/atom
Corrected total energy
-24.5961
eV
Raw total energy
-24.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.8441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Ir Tl

Computed at

2023-03-21 07:45:30.011265

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: agm005444622).

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 agm005444622
data_agm005444622
_cell_length_a     13.37308
_cell_length_b     13.37308
_cell_length_c     13.37308
_cell_angle_alpha  166.16570
_cell_angle_beta   166.16570
_cell_angle_gamma  19.61278
_cell_volume       136.72891
_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 0.68068 0.18068 0.50000 1.00000
  Tl2 Tl 0.06932 0.06932 0.00000 1.00000
  Tl3 Tl 0.81932 0.31932 0.50000 1.00000
  Tl4 Tl 0.93068 0.93068 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
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