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Cs3YPu3S8

Alexandria ALEX

Alex-ID: agm004686243 · Space group: R-3m (#166)

Basic Information

Formula
Cs3YPu3S8
Alex-ID
agm004686243
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
471.32
ų
Cell a
8.1755
Å
Cell b
8.1757
Å
Cell c
9.4118
Å
α angle
115.75
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3YPu3S8
Cs
3.00 · 20.0%
Y
1.00 · 6.7%
Pu
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.9874
eV/atom
Corrected total energy
-114.8586
eV
Raw total energy
-109.5509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.7240
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

CsYS2 Cs2(PuS2)3

Computed at

2023-02-20 17:28:41.430154

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: agm004686243).

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 agm004686243
data_agm004686243
_cell_length_a     8.17548
_cell_length_b     8.17567
_cell_length_c     9.41179
_cell_angle_alpha  115.74559
_cell_angle_beta   90.00019
_cell_angle_gamma  119.99955
_cell_volume       471.31904
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  S1 S 0.27456 0.54912 0.32371 1.00000
  S2 S 0.72544 0.45088 0.67629 1.00000
  S3 S 0.77398 0.54797 0.32408 1.00000
  S4 S 0.22602 0.45203 0.67592 1.00000
  S5 S 0.77401 0.05006 0.32407 1.00000
  S6 S 0.22599 0.94994 0.67593 1.00000
  S7 S 0.27605 0.05005 0.32407 1.00000
  S8 S 0.72395 0.94995 0.67593 1.00000
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