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Tb3(CeS2)2

Alexandria ALEX

Alex-ID: agm005689333 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(CeS2)2
Alex-ID
agm005689333
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.52
ų
Cell a
3.9109
Å
Cell b
6.7984
Å
Cell c
8.8794
Å
α angle
74.82
°
β angle
77.28
°
γ angle
73.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(CeS2)2
Tb
3.00 · 33.3%
Ce
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-2.0297
eV/atom
Corrected total energy
-60.5422
eV
Raw total energy
-57.8884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.1620
Total magnetisation
2.1570
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Tb2CeS3 TbCe3S4 Tb

Computed at

2023-06-29 01:23:32.381782

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: agm005689333).

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 agm005689333
data_agm005689333
_cell_length_a     3.91093
_cell_length_b     6.79839
_cell_length_c     8.87939
_cell_angle_alpha  74.82459
_cell_angle_beta   77.27773
_cell_angle_gamma  73.28349
_cell_volume       215.52465
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.20541 0.39296 0.19621 1.00000
  Tb3 Tb 0.79459 0.60704 0.80379 1.00000
  Ce1 Ce 0.59843 0.20748 0.59565 1.00000
  Ce2 Ce 0.40157 0.79252 0.40435 1.00000
  S1 S 0.80297 0.09879 0.29527 1.00000
  S2 S 0.19703 0.90121 0.70473 1.00000
  S3 S 0.39731 0.30282 0.90256 1.00000
  S4 S 0.60269 0.69718 0.09744 1.00000
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