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AcCe3(TlS2)4

Alexandria ALEX

Alex-ID: agm045344530 · Space group: R-3m (#166)

Basic Information

Formula
AcCe3(TlS2)4
Alex-ID
agm045344530
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
469.23
ų
Cell a
8.9326
Å
Cell b
8.9326
Å
Cell c
8.9326
Å
α angle
57.01
°
β angle
57.01
°
γ angle
57.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe3(TlS2)4
Ac
1.00 · 6.3%
Ce
3.00 · 18.8%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.7490
eV/atom
Corrected total energy
-92.3795
eV
Raw total energy
-87.0718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
19.4961
Total magnetisation
3.0125
μB

Additional Information

Prototype ID

AB3C4D8_97_spg12

Decomposition

Ce2S3 Ac2CeS5 Ce(TlS)4 Tl

Computed at

2025-03-02 04:26:04

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: agm045344530).

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 agm045344530
data_agm045344530
_cell_length_a     8.93258
_cell_length_b     8.93258
_cell_length_c     8.93258
_cell_angle_alpha  57.00939
_cell_angle_beta   57.00939
_cell_angle_gamma  57.00939
_cell_volume       469.23199
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  S1 S 0.74063 0.22354 0.74063 1.00000
  S2 S 0.74063 0.74063 0.22354 1.00000
  S3 S 0.76663 0.76663 0.76663 1.00000
  S4 S 0.22354 0.74063 0.74063 1.00000
  S5 S 0.77646 0.25937 0.25937 1.00000
  S6 S 0.23337 0.23337 0.23337 1.00000
  S7 S 0.25937 0.25937 0.77646 1.00000
  S8 S 0.25937 0.77646 0.25937 1.00000
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