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Cs(PuSe2)2

Alexandria ALEX

Alex-ID: agm044998903 · Space group: C2/m (#12)

Basic Information

Formula
Cs(PuSe2)2
Alex-ID
agm044998903
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.20
ų
Cell a
9.7506
Å
Cell b
9.7506
Å
Cell c
7.2127
Å
α angle
66.71
°
β angle
113.29
°
γ angle
154.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PuSe2)2
Cs
1.00 · 14.3%
Pu
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.4033
eV/atom
Corrected total energy
-53.3057
eV
Raw total energy
-53.3057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
21.4566
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Cs2(PuSe2)3 PuSe2

Computed at

2025-06-27 15:44:37

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: agm044998903).

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 agm044998903
data_agm044998903
_cell_length_a     9.75058
_cell_length_b     9.75058
_cell_length_c     7.21273
_cell_angle_alpha  66.71408
_cell_angle_beta   113.28592
_cell_angle_gamma  154.87588
_cell_volume       266.20375
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.75544 0.24456 0.25329 1.00000
  Pu2 Pu 0.24456 0.75544 0.74671 1.00000
  Se1 Se 0.33913 0.66087 0.17191 1.00000
  Se2 Se 0.66087 0.33913 0.82809 1.00000
  Se3 Se 0.83525 0.16475 0.68437 1.00000
  Se4 Se 0.16475 0.83525 0.31563 1.00000
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