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Tb3Sm(PuSe2)4

Alexandria ALEX

Alex-ID: agm044903433 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Sm(PuSe2)4
Alex-ID
agm044903433
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.50
ų
Cell a
8.2952
Å
Cell b
8.2952
Å
Cell c
8.2952
Å
α angle
59.44
°
β angle
59.44
°
γ angle
59.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm(PuSe2)4
Tb
3.00 · 18.8%
Sm
1.00 · 6.3%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.6786
eV/atom
Corrected total energy
-130.7306
eV
Raw total energy
-130.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.5215
Total magnetisation
23.6351
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm3PuSe4 Tb2PuSe3 Tb2Pu3Se5

Computed at

2024-11-01 06:32:14.103293

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: agm044903433).

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 agm044903433
data_agm044903433
_cell_length_a     8.29517
_cell_length_b     8.29517
_cell_length_c     8.29517
_cell_angle_alpha  59.44404
_cell_angle_beta   59.44404
_cell_angle_gamma  59.44404
_cell_volume       398.50474
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75346 0.24904 0.24904 1.00000
  Se2 Se 0.24904 0.75346 0.24904 1.00000
  Se3 Se 0.24869 0.24869 0.24869 1.00000
  Se4 Se 0.24904 0.24904 0.75346 1.00000
  Se5 Se 0.75096 0.75096 0.24654 1.00000
  Se6 Se 0.75131 0.75131 0.75131 1.00000
  Se7 Se 0.75096 0.24654 0.75096 1.00000
  Se8 Se 0.24654 0.75096 0.75096 1.00000
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