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Tl3IrCl6

Alexandria ALEX

Alex-ID: agm005963783 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tl3IrCl6
Alex-ID
agm005963783
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
598.04
ų
Cell a
7.1034
Å
Cell b
7.9664
Å
Cell c
10.5717
Å
α angle
90.00
°
β angle
88.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3IrCl6
Tl
6.00 · 30.0%
Ir
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.1628
eV/atom
Corrected total energy
-70.2223
eV
Raw total energy
-70.2223
eV

Electronic Structure

Indirect band gap
1.5168
eV
Direct band gap
1.5244
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Tl2IrCl6 Ir TlCl

Computed at

2023-10-11 12:50:18

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: agm005963783).

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 agm005963783
data_agm005963783
_cell_length_a     7.10343
_cell_length_b     7.96637
_cell_length_c     10.57172
_cell_angle_alpha  90.00001
_cell_angle_beta   88.52168
_cell_angle_gamma  90.00002
_cell_volume       598.03890
_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 0.52729 0.93501 0.75705 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.47271 0.06499 0.24295 1.00000
  Tl4 Tl 0.02729 0.56499 0.25705 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.97271 0.43501 0.74295 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72059 0.15689 0.97166 1.00000
  Cl2 Cl 0.65836 0.25128 0.56167 1.00000
  Cl3 Cl 0.59494 0.45023 0.28679 1.00000
  Cl4 Cl 0.40506 0.54977 0.71321 1.00000
  Cl5 Cl 0.34164 0.74872 0.43833 1.00000
  Cl6 Cl 0.27941 0.84311 0.02834 1.00000
  Cl7 Cl 0.22059 0.34311 0.47166 1.00000
  Cl8 Cl 0.15836 0.24872 0.06167 1.00000
  Cl9 Cl 0.09494 0.04977 0.78679 1.00000
  Cl10 Cl 0.90506 0.95023 0.21321 1.00000
  Cl11 Cl 0.84164 0.75128 0.93833 1.00000
  Cl12 Cl 0.77941 0.65689 0.52834 1.00000
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