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TbSm4Pu3Se8

Alexandria ALEX

Alex-ID: agm004725367 · Space group: R-3m (#166)

Basic Information

Formula
TbSm4Pu3Se8
Alex-ID
agm004725367
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.42
ų
Cell a
8.2797
Å
Cell b
8.3218
Å
Cell c
8.2798
Å
α angle
119.83
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm4Pu3Se8
Tb
1.00 · 6.3%
Sm
4.00 · 25.0%
Pu
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.7222
eV/atom
Corrected total energy
-122.0019
eV
Raw total energy
-122.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
28.0049
Total magnetisation
17.4527
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm3PuSe4 Sm2PuSe3 Tb2Pu3Se5

Computed at

2022-07-14 08:27:50.243384

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: agm004725367).

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 agm004725367
data_agm004725367
_cell_length_a     8.27975
_cell_length_b     8.32178
_cell_length_c     8.27983
_cell_angle_alpha  119.83279
_cell_angle_beta   119.99968
_cell_angle_gamma  90.00000
_cell_volume       404.42186
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24783 0.74584 0.99801 1.00000
  Se2 Se 0.24783 0.74585 0.49566 1.00000
  Se3 Se 0.25113 0.25340 0.50226 1.00000
  Se4 Se 0.75018 0.74584 0.99801 1.00000
  Se5 Se 0.24982 0.25416 0.00199 1.00000
  Se6 Se 0.74887 0.74660 0.49774 1.00000
  Se7 Se 0.75217 0.25415 0.50434 1.00000
  Se8 Se 0.75217 0.25416 0.00199 1.00000
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