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Ce2Sm(PuSe2)3

Alexandria ALEX

Alex-ID: agm040387147 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(PuSe2)3
Alex-ID
agm040387147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.08
ų
Cell a
9.3292
Å
Cell b
9.3292
Å
Cell c
8.3405
Å
α angle
76.88
°
β angle
103.12
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(PuSe2)3
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.6799
eV/atom
Corrected total energy
-100.6890
eV
Raw total energy
-100.6890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
35.6434
Total magnetisation
19.2909
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce2PuSe3 CePu2Se3 CeSm2(PuSe2)3

Computed at

2024-12-30 00:17:22

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: agm040387147).

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 agm040387147
data_agm040387147
_cell_length_a     9.32924
_cell_length_b     9.32924
_cell_length_c     8.34054
_cell_angle_alpha  76.87965
_cell_angle_beta   103.12035
_cell_angle_gamma  154.12503
_cell_volume       308.08403
_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
  Ce1 Ce 0.83393 0.16607 0.66552 1.00000
  Ce2 Ce 0.16607 0.83393 0.33448 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16714 0.83286 0.83269 1.00000
  Pu3 Pu 0.83286 0.16714 0.16731 1.00000
  Se1 Se 0.33383 0.66617 0.41232 1.00000
  Se2 Se 0.66639 0.33361 0.07827 1.00000
  Se3 Se 0.66617 0.33383 0.58768 1.00000
  Se4 Se 0.99823 0.00177 0.24667 1.00000
  Se5 Se 0.00177 0.99823 0.75333 1.00000
  Se6 Se 0.33361 0.66639 0.92173 1.00000
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