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Rb3Ce3PuS8

Alexandria ALEX

Alex-ID: agm051018564 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce3PuS8
Alex-ID
agm051018564
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.62
ų
Cell a
8.3414
Å
Cell b
8.3414
Å
Cell c
9.1360
Å
α angle
62.66
°
β angle
117.34
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce3PuS8
Rb
3.00 · 20.0%
Ce
3.00 · 20.0%
Pu
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.0989
eV/atom
Corrected total energy
-99.5400
eV
Raw total energy
-94.2323
eV

Electronic Structure

Indirect band gap
0.0264
eV
Direct band gap
0.0264
eV
DOS at Fermi level
25.2151
Total magnetisation
7.0103
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Rb2(CeS2)3 RbPuS2

Computed at

2025-01-16 08:10:47

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: agm051018564).

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 agm051018564
data_agm051018564
_cell_length_a     8.34137
_cell_length_b     8.34137
_cell_length_c     9.13603
_cell_angle_alpha  62.65586
_cell_angle_beta   117.34414
_cell_angle_gamma  120.02060
_cell_volume       466.61571
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.73004 0.26996 0.19133 1.00000
  S2 S 0.26996 0.73004 0.80867 1.00000
  S3 S 0.22905 0.77095 0.18880 1.00000
  S4 S 0.77095 0.22905 0.81120 1.00000
  S5 S 0.22878 0.27000 0.18565 1.00000
  S6 S 0.77122 0.73000 0.81435 1.00000
  S7 S 0.73000 0.77122 0.18565 1.00000
  S8 S 0.27000 0.22878 0.81435 1.00000
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