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Ce(TlS2)2

Alexandria ALEX

Alex-ID: agm003453753 · Space group: Imma (#74)

Basic Information

Formula
Ce(TlS2)2
Alex-ID
agm003453753
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
418.41
ų
Cell a
8.5402
Å
Cell b
8.4074
Å
Cell c
8.4074
Å
α angle
58.47
°
β angle
59.48
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TlS2)2
Ce
2.00 · 14.3%
Tl
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-1.1659
eV/atom
Corrected total energy
-70.6746
eV
Raw total energy
-65.3669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
7.4857
Total magnetisation
0.2727
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

Ce(TlS)4 Tl2S5 CeS3

Computed at

2022-02-19 22:51:16.787757

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: agm003453753).

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 agm003453753
data_agm003453753
_cell_length_a     8.54019
_cell_length_b     8.40737
_cell_length_c     8.40737
_cell_angle_alpha  58.47409
_cell_angle_beta   59.47603
_cell_angle_gamma  59.47603
_cell_volume       418.41410
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.11503 0.13497 0.63497 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.88497 0.86503 0.36503 1.00000
  S1 S 0.24994 0.29128 0.20883 1.00000
  S2 S 0.24994 0.70883 0.79128 1.00000
  S3 S 0.27653 0.26375 0.76375 1.00000
  S4 S 0.69597 0.26375 0.76375 1.00000
  S5 S 0.30403 0.73625 0.23625 1.00000
  S6 S 0.75006 0.29117 0.20872 1.00000
  S7 S 0.72347 0.73625 0.23625 1.00000
  S8 S 0.75006 0.70872 0.79117 1.00000
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