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RbPu2CoS4

Alexandria ALEX

Alex-ID: agm004779136 · Space group: Cmcm (#63)

Basic Information

Formula
RbPu2CoS4
Alex-ID
agm004779136
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.80
ų
Cell a
3.9462
Å
Cell b
7.2419
Å
Cell c
13.5580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu2CoS4
Rb
2.00 · 12.5%
Pu
4.00 · 25.0%
Co
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.7189
eV/atom
Corrected total energy
-134.0322
eV
Raw total energy
-128.7245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
33.2243
Total magnetisation
15.9971
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

Pu2S3 Rb2(PuS2)3 Co9S8 Co

Computed at

2023-01-30 13:18:41.845138

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: agm004779136).

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 agm004779136
data_agm004779136
_cell_length_a     3.94619
_cell_length_b     7.24191
_cell_length_c     13.55803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.81040
_cell_volume       372.80221
_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 0.10003 0.20007 0.75000 1.00000
  Rb2 Rb 0.89997 0.79993 0.25000 1.00000
  Pu1 Pu 0.36588 0.73176 0.55737 1.00000
  Pu2 Pu 0.63412 0.26824 0.05737 1.00000
  Pu3 Pu 0.63412 0.26824 0.44263 1.00000
  Pu4 Pu 0.36588 0.73176 0.94263 1.00000
  Co1 Co 0.82827 0.65654 0.75000 1.00000
  Co2 Co 0.17173 0.34346 0.25000 1.00000
  S1 S 0.25797 0.51595 0.11076 1.00000
  S2 S 0.74203 0.48405 0.61076 1.00000
  S3 S 0.74203 0.48405 0.88924 1.00000
  S4 S 0.25797 0.51595 0.38924 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.41358 0.82716 0.75000 1.00000
  S8 S 0.58642 0.17284 0.25000 1.00000
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