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CeTl3Cl8

Alexandria ALEX

Alex-ID: agm005976745 · Space group: I-42m (#121)

Basic Information

Formula
CeTl3Cl8
Alex-ID
agm005976745
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
382.35
ų
Cell a
7.1234
Å
Cell b
9.0635
Å
Cell c
7.1234
Å
α angle
66.86
°
β angle
90.00
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl3Cl8
Ce
1.00 · 8.3%
Tl
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-1.7002
eV/atom
Corrected total energy
-43.4656
eV
Raw total energy
-43.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
7.1560
Total magnetisation
0.8931
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

TlCl2 Ce(TlCl3)2

Computed at

2023-09-07 22:36:15.680112

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: agm005976745).

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 agm005976745
data_agm005976745
_cell_length_a     7.12344
_cell_length_b     9.06354
_cell_length_c     7.12344
_cell_angle_alpha  66.86043
_cell_angle_beta   90.00000
_cell_angle_gamma  113.13956
_cell_volume       382.35127
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.50000 0.75000 1.00000
  Tl2 Tl 0.25000 0.50000 0.25000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.31329 0.25717 0.05613 1.00000
  Cl2 Cl 0.94387 0.25717 0.68671 1.00000
  Cl3 Cl 0.68671 0.74283 0.31329 1.00000
  Cl4 Cl 0.05613 0.74283 0.94387 1.00000
  Cl5 Cl 0.62955 0.81772 0.81183 1.00000
  Cl6 Cl 0.18817 0.81772 0.37045 1.00000
  Cl7 Cl 0.37045 0.18228 0.62955 1.00000
  Cl8 Cl 0.81183 0.18228 0.18817 1.00000
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