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Tb3(Ce3S)2

Alexandria ALEX

Alex-ID: agm011929409 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(Ce3S)2
Alex-ID
agm011929409
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.36
ų
Cell a
6.7973
Å
Cell b
6.7973
Å
Cell c
13.8308
Å
α angle
68.47
°
β angle
68.47
°
γ angle
31.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Ce3S)2
Tb
3.00 · 27.3%
Ce
6.00 · 54.5%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
-0.5917
eV/atom
Corrected total energy
-64.2643
eV
Raw total energy
-62.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
28.8149
Total magnetisation
2.9537
μB

Additional Information

Prototype ID

A2B3C6_787_spg12

Decomposition

TbCe4S5 Tb Ce

Computed at

2024-06-27 22:00:50.404695

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: agm011929409).

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 agm011929409
data_agm011929409
_cell_length_a     6.79725
_cell_length_b     6.79725
_cell_length_c     13.83078
_cell_angle_alpha  68.46717
_cell_angle_beta   68.46717
_cell_angle_gamma  31.69664
_cell_volume       310.35539
_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 0.50000 1.00000
  Tb2 Tb 0.49795 0.49795 0.81467 1.00000
  Tb3 Tb 0.50205 0.50205 0.18533 1.00000
  Ce1 Ce 0.31338 0.31338 0.43611 1.00000
  Ce2 Ce 0.73038 0.73038 0.28351 1.00000
  Ce3 Ce 0.68662 0.68662 0.56389 1.00000
  Ce4 Ce 0.26962 0.26962 0.71649 1.00000
  Ce5 Ce 0.83912 0.83912 0.05439 1.00000
  Ce6 Ce 0.16088 0.16088 0.94561 1.00000
  S1 S 0.83241 0.83241 0.84878 1.00000
  S2 S 0.16759 0.16759 0.15122 1.00000
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