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Rb5PuS5

Alexandria ALEX

Alex-ID: agm003673382 · Space group: C2/m (#12)

Basic Information

Formula
Rb5PuS5
Alex-ID
agm003673382
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.58
ų
Cell a
6.1682
Å
Cell b
8.1393
Å
Cell c
8.9677
Å
α angle
107.67
°
β angle
90.00
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PuS5
Rb
5.00 · 45.5%
Pu
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-1.4016
eV/atom
Corrected total energy
-55.2251
eV
Raw total energy
-51.9078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
9.9577
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Rb2PuS3 Rb2S RbS

Computed at

2022-04-09 18:12:32.384688

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: agm003673382).

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 agm003673382
data_agm003673382
_cell_length_a     6.16816
_cell_length_b     8.13930
_cell_length_c     8.96766
_cell_angle_alpha  107.67478
_cell_angle_beta   90.00000
_cell_angle_gamma  112.26632
_cell_volume       393.58392
_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 0.69354 0.38707 0.30629 1.00000
  Rb2 Rb 0.67350 0.34700 0.84735 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32650 0.65300 0.15265 1.00000
  Rb5 Rb 0.30646 0.61293 0.69371 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87311 0.74621 0.13871 1.00000
  S2 S 0.86643 0.73287 0.72186 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13357 0.26713 0.27814 1.00000
  S5 S 0.12689 0.25379 0.86129 1.00000
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