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Cs2Pu(PdSe2)2

Alexandria ALEX

Alex-ID: agm004559613 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pu(PdSe2)2
Alex-ID
agm004559613
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.56
ų
Cell a
4.2589
Å
Cell b
8.0099
Å
Cell c
8.4092
Å
α angle
106.97
°
β angle
90.00
°
γ angle
105.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pu(PdSe2)2
Cs
2.00 · 22.2%
Pu
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.9552
eV/atom
Corrected total energy
-48.9893
eV
Raw total energy
-48.9893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.2436
Total magnetisation
3.5120
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

PuPd8 CsPuSe2 Cs2Pd3Se4

Computed at

2022-06-19 20:54:18.043059

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: agm004559613).

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 agm004559613
data_agm004559613
_cell_length_a     4.25892
_cell_length_b     8.00985
_cell_length_c     8.40919
_cell_angle_alpha  106.97104
_cell_angle_beta   90.00000
_cell_angle_gamma  105.41777
_cell_volume       263.56073
_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 0.86389 0.72777 0.42902 1.00000
  Cs2 Cs 0.13611 0.27223 0.57098 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.31577 0.63154 0.00711 1.00000
  Pd2 Pd 0.68423 0.36846 0.99289 1.00000
  Se1 Se 0.80938 0.61876 0.84226 1.00000
  Se2 Se 0.19062 0.38124 0.15774 1.00000
  Se3 Se 0.48509 0.97018 0.21842 1.00000
  Se4 Se 0.51491 0.02982 0.78158 1.00000
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