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LaSm4Pu3Se8

Alexandria ALEX

Alex-ID: agm004724643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaSm4Pu3Se8
Alex-ID
agm004724643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.43
ų
Cell a
8.3441
Å
Cell b
8.3797
Å
Cell c
8.3442
Å
α angle
119.86
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm4Pu3Se8
La
1.00 · 6.3%
Sm
4.00 · 25.0%
Pu
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.7437
eV/atom
Corrected total energy
-122.6411
eV
Raw total energy
-122.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.0956
Total magnetisation
17.4873
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LaSmPuSe3 SmPuSe2 Sm2PuSe3

Computed at

2022-07-14 08:35:12.909595

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: agm004724643).

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 agm004724643
data_agm004724643
_cell_length_a     8.34411
_cell_length_b     8.37975
_cell_length_c     8.34421
_cell_angle_alpha  119.85911
_cell_angle_beta   119.99960
_cell_angle_gamma  90.00000
_cell_volume       413.43269
_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 0.00000 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 0.25317 0.75143 0.99826 1.00000
  Se2 Se 0.25317 0.75143 0.50634 1.00000
  Se3 Se 0.25112 0.25336 0.50224 1.00000
  Se4 Se 0.74509 0.75143 0.99826 1.00000
  Se5 Se 0.25491 0.24857 0.00174 1.00000
  Se6 Se 0.74888 0.74664 0.49776 1.00000
  Se7 Se 0.74683 0.24857 0.49366 1.00000
  Se8 Se 0.74683 0.24857 0.00174 1.00000
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