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TlIrCl5

Alexandria ALEX

Alex-ID: agm005755124 · Space group: C2/c (#15)

Basic Information

Formula
TlIrCl5
Alex-ID
agm005755124
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
429.73
ų
Cell a
7.8788
Å
Cell b
7.8788
Å
Cell c
9.9724
Å
α angle
79.76
°
β angle
121.42
°
γ angle
124.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIrCl5
Tl
2.00 · 14.3%
Ir
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.9849
eV/atom
Corrected total energy
-48.7821
eV
Raw total energy
-48.7821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
12.2431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

TlIrCl6 Tl2IrCl6 IrCl3

Computed at

2023-07-13 23:36:55.338734

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: agm005755124).

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 agm005755124
data_agm005755124
_cell_length_a     7.87879
_cell_length_b     7.87878
_cell_length_c     9.97241
_cell_angle_alpha  79.75606
_cell_angle_beta   121.42142
_cell_angle_gamma  124.41868
_cell_volume       429.73444
_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 0.80002 0.55002 0.25000 1.00000
  Tl2 Tl 0.19998 0.44998 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.76318 0.90422 0.10925 1.00000
  Cl2 Cl 0.17664 0.90217 0.52292 1.00000
  Cl3 Cl 0.70503 0.34607 0.60925 1.00000
  Cl4 Cl 0.36173 0.11173 0.25000 1.00000
  Cl5 Cl 0.87926 0.65373 0.97708 1.00000
  Cl6 Cl 0.12074 0.34627 0.02292 1.00000
  Cl7 Cl 0.63827 0.88827 0.75000 1.00000
  Cl8 Cl 0.29497 0.65393 0.39075 1.00000
  Cl9 Cl 0.82336 0.09783 0.47708 1.00000
  Cl10 Cl 0.23682 0.09578 0.89075 1.00000
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