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Cs2PuCdS4

Alexandria ALEX

Alex-ID: agm004768982 · Space group: Fddd (#70)

Basic Information

Formula
Cs2PuCdS4
Alex-ID
agm004768982
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
617.16
ų
Cell a
6.5231
Å
Cell b
8.1495
Å
Cell c
13.0814
Å
α angle
84.27
°
β angle
75.56
°
γ angle
66.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuCdS4
Cs
4.00 · 25.0%
Pu
2.00 · 12.5%
Cd
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-1.3567
eV/atom
Corrected total energy
-88.6629
eV
Raw total energy
-83.3552
eV

Electronic Structure

Indirect band gap
0.2260
eV
Direct band gap
0.2600
eV
DOS at Fermi level
10.4116
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs2S3 Cs2(PuS2)3 Cs2CdS2 CdS

Computed at

2023-01-30 12:30:24.126539

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: agm004768982).

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 agm004768982
data_agm004768982
_cell_length_a     6.52313
_cell_length_b     8.14948
_cell_length_c     13.08138
_cell_angle_alpha  84.27317
_cell_angle_beta   75.56221
_cell_angle_gamma  66.40822
_cell_volume       617.15909
_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 0.17964 0.00000 0.64071 1.00000
  Cs2 Cs 0.82036 0.00000 0.35929 1.00000
  Cs3 Cs 0.57036 0.50000 0.85929 1.00000
  Cs4 Cs 0.92964 0.50000 0.14071 1.00000
  Pu1 Pu 0.75000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  S1 S 0.29698 0.79785 0.10093 1.00000
  S2 S 0.19576 0.20215 0.89907 1.00000
  S3 S 0.90517 0.79785 0.89907 1.00000
  S4 S 0.60209 0.20215 0.10093 1.00000
  S5 S 0.45302 0.70215 0.39907 1.00000
  S6 S 0.55424 0.29785 0.60093 1.00000
  S7 S 0.84483 0.70215 0.60093 1.00000
  S8 S 0.14791 0.29785 0.39907 1.00000
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