Navigation

HEAS Data Platform · Materials Science Database

Tl2IrCl6

Alexandria ALEX

Alex-ID: agm003486587 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Tl2IrCl6
Alex-ID
agm003486587
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
264.28
ų
Cell a
6.2692
Å
Cell b
6.9745
Å
Cell c
6.9745
Å
α angle
60.08
°
β angle
89.14
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2IrCl6
Tl
2.00 · 22.2%
Ir
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.1271
eV/atom
Corrected total energy
-31.2603
eV
Raw total energy
-31.2603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.9026
Total magnetisation
1.0671
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Tl2IrCl6

Computed at

2022-02-23 23:37:04.452302

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: agm003486587).

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 agm003486587
data_agm003486587
_cell_length_a     6.26916
_cell_length_b     6.97451
_cell_length_c     6.97451
_cell_angle_alpha  60.08294
_cell_angle_beta   89.13975
_cell_angle_gamma  89.13975
_cell_volume       264.28009
_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 0.81943 0.66826 0.66826 1.00000
  Tl2 Tl 0.18057 0.33174 0.33174 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21267 0.31625 0.83995 1.00000
  Cl2 Cl 0.21475 0.83945 0.83945 1.00000
  Cl3 Cl 0.21267 0.83995 0.31625 1.00000
  Cl4 Cl 0.78733 0.68375 0.16005 1.00000
  Cl5 Cl 0.78525 0.16055 0.16055 1.00000
  Cl6 Cl 0.78733 0.16005 0.68375 1.00000
Get direct link