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Ce4TlS8

Alexandria ALEX

Alex-ID: agm013890979 · Space group: Cm (#8)

Basic Information

Formula
Ce4TlS8
Alex-ID
agm013890979
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
362.73
ų
Cell a
8.7485
Å
Cell b
8.7485
Å
Cell c
12.2855
Å
α angle
57.03
°
β angle
122.97
°
γ angle
152.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TlS8
Ce
4.00 · 30.8%
Tl
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-2.0704
eV/atom
Corrected total energy
-86.0367
eV
Raw total energy
-80.7290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
13.3513
Total magnetisation
1.3128
μB

Additional Information

Prototype ID

AB4C8_7_spg8

Decomposition

CeTl2S3 CeS2 Ce3S5

Computed at

2025-01-01 11:13:38

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: agm013890979).

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 agm013890979
data_agm013890979
_cell_length_a     8.74845
_cell_length_b     8.74845
_cell_length_c     12.28554
_cell_angle_alpha  57.02805
_cell_angle_beta   122.97195
_cell_angle_gamma  152.23463
_cell_volume       362.72625
_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 0.37960 0.62040 0.09619 1.00000
  Ce2 Ce 0.87580 0.12420 0.61738 1.00000
  Ce3 Ce 0.10511 0.89489 0.43568 1.00000
  Ce4 Ce 0.64174 0.35826 0.78383 1.00000
  Tl1 Tl 0.70032 0.29968 0.17812 1.00000
  S1 S 0.03894 0.96106 0.60698 1.00000
  S2 S 0.56911 0.43089 0.26738 1.00000
  S3 S 0.47362 0.52638 0.77973 1.00000
  S4 S 0.90490 0.09510 0.25977 1.00000
  S5 S 0.84350 0.15650 0.93442 1.00000
  S6 S 0.27816 0.72184 0.44382 1.00000
  S7 S 0.18703 0.81297 0.96409 1.00000
  S8 S 0.70553 0.29447 0.61054 1.00000
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