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Ce2TlCl6

Alexandria ALEX

Alex-ID: agm005664367 · Space group: R3 (#146)

Basic Information

Formula
Ce2TlCl6
Alex-ID
agm005664367
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
341.09
ų
Cell a
7.7444
Å
Cell b
7.7444
Å
Cell c
7.9445
Å
α angle
60.83
°
β angle
60.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlCl6
Ce
2.00 · 22.2%
Tl
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-2.2518
eV/atom
Corrected total energy
-42.0236
eV
Raw total energy
-42.0236
eV

Electronic Structure

Indirect band gap
0.1008
eV
Direct band gap
0.1090
eV
DOS at Fermi level
11.0008
Total magnetisation
3.0037
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

Tl CeCl3

Computed at

2023-07-06 19:31:08.111026

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: agm005664367).

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 agm005664367
data_agm005664367
_cell_length_a     7.74440
_cell_length_b     7.74440
_cell_length_c     7.94454
_cell_angle_alpha  60.82992
_cell_angle_beta   60.82994
_cell_angle_gamma  60.00005
_cell_volume       341.08721
_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
  Ce1 Ce 0.28700 0.28700 0.13899 1.00000
  Ce2 Ce 0.47467 0.47467 0.57601 1.00000
  Tl1 Tl 0.79117 0.79117 0.62647 1.00000
  Cl1 Cl 0.51419 0.24469 0.36071 1.00000
  Cl2 Cl 0.24469 0.88041 0.36071 1.00000
  Cl3 Cl 0.88041 0.51419 0.36071 1.00000
  Cl4 Cl 0.38728 0.65424 0.85782 1.00000
  Cl5 Cl 0.65424 0.10066 0.85782 1.00000
  Cl6 Cl 0.10066 0.38728 0.85782 1.00000
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