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Tl(FeCl4)3

Alexandria ALEX

Alex-ID: agm005864232 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Tl(FeCl4)3
Alex-ID
agm005864232
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
1,248.42
ų
Cell a
11.1267
Å
Cell b
11.1267
Å
Cell c
13.2984
Å
α angle
65.27
°
β angle
65.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(FeCl4)3
Tl
2.00 · 6.3%
Fe
6.00 · 18.8%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.1336
eV/atom
Corrected total energy
-121.8760
eV
Raw total energy
-121.8760
eV

Electronic Structure

Indirect band gap
0.1450
eV
Direct band gap
0.1527
eV
DOS at Fermi level
8.6304
Total magnetisation
26.0000
μB

Additional Information

Prototype ID

AB3C12_74_spg161

Decomposition

TlCl3 FeCl3

Computed at

2023-07-19 21:29:54.992299

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: agm005864232).

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 agm005864232
data_agm005864232
_cell_length_a     11.12666
_cell_length_b     11.12666
_cell_length_c     13.29843
_cell_angle_alpha  65.26987
_cell_angle_beta   65.26988
_cell_angle_gamma  60.00002
_cell_volume       1248.41570
_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 0.06080 0.06080 0.81760 1.00000
  Tl2 Tl 0.56080 0.56080 0.31760 1.00000
  Fe1 Fe 0.68193 0.34447 0.00021 1.00000
  Fe2 Fe 0.18193 0.47339 0.50021 1.00000
  Fe3 Fe 0.84447 0.18193 0.50021 1.00000
  Fe4 Fe 0.34447 0.97339 0.00021 1.00000
  Fe5 Fe 0.97339 0.68193 0.00021 1.00000
  Fe6 Fe 0.47339 0.84447 0.50021 1.00000
  Cl1 Cl 0.12798 0.13791 0.01060 1.00000
  Cl2 Cl 0.21074 0.30673 0.65872 1.00000
  Cl3 Cl 0.01845 0.97856 0.49013 1.00000
  Cl4 Cl 0.82807 0.40371 0.83863 1.00000
  Cl5 Cl 0.32807 0.42960 0.33863 1.00000
  Cl6 Cl 0.51845 0.01286 0.99013 1.00000
  Cl7 Cl 0.71074 0.32381 0.15872 1.00000
  Cl8 Cl 0.97856 0.51286 0.49013 1.00000
  Cl9 Cl 0.62798 0.22351 0.51060 1.00000
  Cl10 Cl 0.82381 0.21074 0.65872 1.00000
  Cl11 Cl 0.90371 0.32807 0.33863 1.00000
  Cl12 Cl 0.22351 0.63791 0.51060 1.00000
  Cl13 Cl 0.01286 0.47856 0.99013 1.00000
  Cl14 Cl 0.72351 0.12798 0.01060 1.00000
  Cl15 Cl 0.40371 0.92960 0.83863 1.00000
  Cl16 Cl 0.32381 0.80673 0.15872 1.00000
  Cl17 Cl 0.80673 0.71074 0.15872 1.00000
  Cl18 Cl 0.47856 0.51845 0.99013 1.00000
  Cl19 Cl 0.63791 0.62798 0.51060 1.00000
  Cl20 Cl 0.92960 0.82807 0.83863 1.00000
  Cl21 Cl 0.42960 0.90371 0.33863 1.00000
  Cl22 Cl 0.13791 0.72351 0.01060 1.00000
  Cl23 Cl 0.30673 0.82381 0.65872 1.00000
  Cl24 Cl 0.51286 0.01845 0.49013 1.00000
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