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Ce3Tl3GeS8

Alexandria ALEX

Alex-ID: agm004680997 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Tl3GeS8
Alex-ID
agm004680997
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.29
ų
Cell a
8.1982
Å
Cell b
8.1982
Å
Cell c
8.7923
Å
α angle
117.79
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tl3GeS8
Ce
3.00 · 20.0%
Tl
3.00 · 20.0%
Ge
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.5535
eV/atom
Corrected total energy
-85.8393
eV
Raw total energy
-80.5317
eV

Electronic Structure

Indirect band gap
0.0163
eV
Direct band gap
0.0169
eV
DOS at Fermi level
16.0267
Total magnetisation
1.1185
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

Ce3S5 Tl4GeS4 Ge

Computed at

2023-02-20 04:29:25.662062

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: agm004680997).

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 agm004680997
data_agm004680997
_cell_length_a     8.19817
_cell_length_b     8.19818
_cell_length_c     8.79228
_cell_angle_alpha  117.79104
_cell_angle_beta   89.99279
_cell_angle_gamma  119.99938
_cell_volume       431.28993
_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 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  S1 S 0.26562 0.53124 0.29686 1.00000
  S2 S 0.73438 0.46876 0.70314 1.00000
  S3 S 0.77182 0.54355 0.31118 1.00000
  S4 S 0.22818 0.45645 0.68882 1.00000
  S5 S 0.77183 0.03944 0.31119 1.00000
  S6 S 0.22817 0.96056 0.68881 1.00000
  S7 S 0.26768 0.03941 0.31115 1.00000
  S8 S 0.73232 0.96059 0.68885 1.00000
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