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RbPuCuS3

Alexandria ALEX

Alex-ID: agm019754102 · Space group: P2_1/m (#11)

Basic Information

Formula
RbPuCuS3
Alex-ID
agm019754102
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
315.87
ų
Cell a
3.9985
Å
Cell b
8.9833
Å
Cell c
9.3521
Å
α angle
70.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuCuS3
Rb
2.00 · 16.7%
Pu
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-1.5191
eV/atom
Corrected total energy
-81.9129
eV
Raw total energy
-77.9322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.4230
Total magnetisation
7.9925
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

RbPuCuS3

Computed at

2024-10-26 05:07:08.597140

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: agm019754102).

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 agm019754102
data_agm019754102
_cell_length_a     3.99848
_cell_length_b     8.98325
_cell_length_c     9.35209
_cell_angle_alpha  70.10231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.86709
_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 0.75000 0.20782 0.75245 1.00000
  Rb2 Rb 0.25000 0.79218 0.24755 1.00000
  Pu1 Pu 0.75000 0.67784 0.84322 1.00000
  Pu2 Pu 0.25000 0.32216 0.15678 1.00000
  Cu1 Cu 0.75000 0.07981 0.40319 1.00000
  Cu2 Cu 0.25000 0.92019 0.59681 1.00000
  S1 S 0.25000 0.87353 0.85653 1.00000
  S2 S 0.75000 0.12647 0.14347 1.00000
  S3 S 0.75000 0.80638 0.54111 1.00000
  S4 S 0.25000 0.19362 0.45889 1.00000
  S5 S 0.25000 0.46920 0.84990 1.00000
  S6 S 0.75000 0.53080 0.15010 1.00000
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