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Ce3Tl5Te8

Alexandria ALEX

Alex-ID: agm005715751 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Tl5Te8
Alex-ID
agm005715751
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
595.49
ų
Cell a
9.2820
Å
Cell b
9.2820
Å
Cell c
9.6134
Å
α angle
61.13
°
β angle
61.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tl5Te8
Ce
3.00 · 18.8%
Tl
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.8342
eV/atom
Corrected total energy
-68.1134
eV
Raw total energy
-68.1134
eV

Electronic Structure

Indirect band gap
0.0055
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.7908
Total magnetisation
1.0539
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

CeTlTe2 CeTl2Te3

Computed at

2023-06-30 16:43:19.660548

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: agm005715751).

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 agm005715751
data_agm005715751
_cell_length_a     9.28196
_cell_length_b     9.28196
_cell_length_c     9.61341
_cell_angle_alpha  61.13412
_cell_angle_beta   61.13413
_cell_angle_gamma  60.00000
_cell_volume       595.49413
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.00000 1.00000
  Tl5 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.25021 0.25021 0.71699 1.00000
  Te2 Te 0.25021 0.78258 0.71699 1.00000
  Te3 Te 0.78258 0.25021 0.71699 1.00000
  Te4 Te 0.76103 0.76103 0.71690 1.00000
  Te5 Te 0.74979 0.74979 0.28301 1.00000
  Te6 Te 0.74979 0.21742 0.28301 1.00000
  Te7 Te 0.21742 0.74979 0.28301 1.00000
  Te8 Te 0.23897 0.23897 0.28310 1.00000
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