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LaSm(Pu3Se4)2

Alexandria ALEX

Alex-ID: agm078534779 · Space group: Fm-3m (#225)

Basic Information

Formula
LaSm(Pu3Se4)2
Alex-ID
agm078534779
Elements
4
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
412.78
ų
Cell a
8.3576
Å
Cell b
8.3576
Å
Cell c
8.3576
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm(Pu3Se4)2
La
1.00 · 6.3%
Sm
1.00 · 6.3%
Pu
6.00 · 37.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.6216
eV/atom
Corrected total energy
-149.5132
eV
Raw total energy
-149.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
60.9368
Total magnetisation
34.9004
μB

Additional Information

Prototype ID

ABC6D8_7_spg216

Decomposition

SmPu7Se8 SmPu3Se4 La3PuSe4

Computed at

2025-01-10 04:16:44

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: agm078534779).

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 agm078534779
data_agm078534779
_cell_length_a     8.35756
_cell_length_b     8.35756
_cell_length_c     8.35756
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       412.78494
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Pu5 Pu 0.50000 0.00000 0.00000 1.00000
  Pu6 Pu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24680 0.24680 0.75320 1.00000
  Se2 Se 0.75320 0.75320 0.24680 1.00000
  Se3 Se 0.75320 0.24680 0.24680 1.00000
  Se4 Se 0.24680 0.75320 0.75320 1.00000
  Se5 Se 0.24680 0.75320 0.24680 1.00000
  Se6 Se 0.75320 0.24680 0.75320 1.00000
  Se7 Se 0.25000 0.25000 0.25000 1.00000
  Se8 Se 0.75000 0.75000 0.75000 1.00000
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