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Sm3Pu(ThSe2)4

Alexandria ALEX

Alex-ID: agm004725354 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm3Pu(ThSe2)4
Alex-ID
agm004725354
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.43
ų
Cell a
8.2600
Å
Cell b
8.4678
Å
Cell c
8.2590
Å
α angle
119.18
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Pu(ThSe2)4
Sm
3.00 · 18.8%
Pu
1.00 · 6.3%
Th
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.6405
eV/atom
Corrected total energy
-112.3653
eV
Raw total energy
-112.3653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.4962
Total magnetisation
5.5226
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

SmTh4Se5 Sm2PuSe3

Computed at

2023-02-05 09:22:27.274484

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: agm004725354).

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 agm004725354
data_agm004725354
_cell_length_a     8.25996
_cell_length_b     8.46779
_cell_length_c     8.25901
_cell_angle_alpha  119.18095
_cell_angle_beta   120.00377
_cell_angle_gamma  90.00000
_cell_volume       413.43185
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24701 0.74269 0.99568 1.00000
  Se2 Se 0.24692 0.74243 0.49384 1.00000
  Se3 Se 0.25210 0.25633 0.50419 1.00000
  Se4 Se 0.74866 0.74269 0.99568 1.00000
  Se5 Se 0.25134 0.25731 0.00432 1.00000
  Se6 Se 0.74790 0.74367 0.49581 1.00000
  Se7 Se 0.75308 0.25757 0.50616 1.00000
  Se8 Se 0.75299 0.25731 0.00432 1.00000
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