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Tl5(FeCl6)2

Alexandria ALEX

Alex-ID: agm005643255 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(FeCl6)2
Alex-ID
agm005643255
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
696.74
ų
Cell a
8.7554
Å
Cell b
8.6428
Å
Cell c
11.2574
Å
α angle
105.84
°
β angle
90.00
°
γ angle
120.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(FeCl6)2
Tl
5.00 · 26.3%
Fe
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-1.1757
eV/atom
Corrected total energy
-66.1413
eV
Raw total energy
-66.1413
eV

Electronic Structure

Indirect band gap
0.1286
eV
Direct band gap
0.2597
eV
DOS at Fermi level
3.2506
Total magnetisation
7.0236
μB

Additional Information

Prototype ID

A2B5C12_109_spg12

Decomposition

Tl2Cl3 TlFeCl4 TlCl

Computed at

2023-06-23 06:22:03.847876

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: agm005643255).

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 agm005643255
data_agm005643255
_cell_length_a     8.75542
_cell_length_b     8.64279
_cell_length_c     11.25739
_cell_angle_alpha  105.83597
_cell_angle_beta   90.00000
_cell_angle_gamma  120.43202
_cell_volume       696.74489
_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 0.29895 0.59790 0.72885 1.00000
  Tl2 Tl 0.33500 0.67000 0.21307 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.66500 0.33000 0.78693 1.00000
  Tl5 Tl 0.70105 0.40210 0.27115 1.00000
  Fe1 Fe 0.84013 0.00000 1.00000 1.00000
  Fe2 Fe 0.15987 1.00000 0.00000 1.00000
  Cl1 Cl 0.01313 0.02625 0.16801 1.00000
  Cl2 Cl 0.15385 0.73245 0.96066 1.00000
  Cl3 Cl 0.57860 0.73245 0.96066 1.00000
  Cl4 Cl 0.04659 0.65029 0.37470 1.00000
  Cl5 Cl 0.60369 0.65029 0.37470 1.00000
  Cl6 Cl 0.45525 0.91050 0.67087 1.00000
  Cl7 Cl 0.54475 0.08950 0.32913 1.00000
  Cl8 Cl 0.95341 0.34971 0.62530 1.00000
  Cl9 Cl 0.39631 0.34971 0.62530 1.00000
  Cl10 Cl 0.84615 0.26755 0.03934 1.00000
  Cl11 Cl 0.42140 0.26755 0.03934 1.00000
  Cl12 Cl 0.98687 0.97375 0.83199 1.00000
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