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Tb2Ce3PuS6

Alexandria ALEX

Alex-ID: agm034148394 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce3PuS6
Alex-ID
agm034148394
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.41
ų
Cell a
8.9240
Å
Cell b
8.9240
Å
Cell c
7.9792
Å
α angle
76.48
°
β angle
103.52
°
γ angle
154.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3PuS6
Tb
2.00 · 16.7%
Ce
3.00 · 25.0%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.3345
eV/atom
Corrected total energy
-94.1768
eV
Raw total energy
-90.1961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.8518
Total magnetisation
-3.3694
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

TbCe3S4 Tb2PuS3 Tb2Pu3S5

Computed at

2024-12-12 07:29:55

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: agm034148394).

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 agm034148394
data_agm034148394
_cell_length_a     8.92398
_cell_length_b     8.92398
_cell_length_c     7.97919
_cell_angle_alpha  76.48179
_cell_angle_beta   103.51821
_cell_angle_gamma  154.31197
_cell_volume       267.41177
_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 0.83479 0.16521 0.66950 1.00000
  Tb2 Tb 0.16521 0.83479 0.33050 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83376 0.16624 0.16552 1.00000
  Ce3 Ce 0.16624 0.83376 0.83448 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33454 0.66546 0.91077 1.00000
  S2 S 0.66936 0.33064 0.57807 1.00000
  S3 S 0.66546 0.33454 0.08923 1.00000
  S4 S 0.00205 0.99795 0.24581 1.00000
  S5 S 0.99795 0.00205 0.75419 1.00000
  S6 S 0.33064 0.66936 0.42193 1.00000
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