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Tb5PuS8

Alexandria ALEX

Alex-ID: agm006103993 · Space group: I-4 (#82)

Basic Information

Formula
Tb5PuS8
Alex-ID
agm006103993
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
290.99
ų
Cell a
7.2306
Å
Cell b
7.2306
Å
Cell c
7.2306
Å
α angle
109.23
°
β angle
109.95
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PuS8
Tb
5.00 · 35.7%
Pu
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-2.3646
eV/atom
Corrected total energy
-103.6181
eV
Raw total energy
-98.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
11.8635
Total magnetisation
6.6845
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tb5S6 Tb2S3 Tb2Pu3S5

Computed at

2023-08-11 08:09:42.322784

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: agm006103993).

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 agm006103993
data_agm006103993
_cell_length_a     7.23062
_cell_length_b     7.23062
_cell_length_c     7.23062
_cell_angle_alpha  109.23249
_cell_angle_beta   109.94974
_cell_angle_gamma  109.23250
_cell_volume       290.99215
_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 0.00460 0.37677 0.12729 1.00000
  Tb2 Tb 0.87271 0.87731 0.24948 1.00000
  Tb3 Tb 0.75052 0.62323 0.62783 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.37217 0.12269 0.99540 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
  S1 S 0.12398 0.75209 0.02403 1.00000
  S2 S 0.97597 0.09994 0.72805 1.00000
  S3 S 0.76688 0.24936 0.37316 1.00000
  S4 S 0.62684 0.39372 0.87620 1.00000
  S5 S 0.48248 0.60628 0.23312 1.00000
  S6 S 0.62811 0.90006 0.87602 1.00000
  S7 S 0.27195 0.24791 0.37189 1.00000
  S8 S 0.12380 0.75064 0.51752 1.00000
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