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Rb4Pu3CuSe8

Alexandria ALEX

Alex-ID: agm004720007 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Pu3CuSe8
Alex-ID
agm004720007
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.35
ų
Cell a
8.3751
Å
Cell b
9.3174
Å
Cell c
8.5223
Å
α angle
117.31
°
β angle
119.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Pu3CuSe8
Rb
4.00 · 25.0%
Pu
3.00 · 18.8%
Cu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-1.1657
eV/atom
Corrected total energy
-97.6017
eV
Raw total energy
-97.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
28.0090
Total magnetisation
12.9720
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Rb2PuSe3 RbPuSe2 RbPuCuSe3

Computed at

2022-07-05 11:50:24.091510

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: agm004720007).

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 agm004720007
data_agm004720007
_cell_length_a     8.37505
_cell_length_b     9.31737
_cell_length_c     8.52227
_cell_angle_alpha  117.30636
_cell_angle_beta   119.43019
_cell_angle_gamma  90.00000
_cell_volume       492.34655
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.21724 0.68091 0.95791 1.00000
  Se2 Se 0.23977 0.69701 0.47954 1.00000
  Se3 Se 0.26918 0.30382 0.53835 1.00000
  Se4 Se 0.74067 0.68091 0.95791 1.00000
  Se5 Se 0.25933 0.31909 0.04209 1.00000
  Se6 Se 0.73082 0.69618 0.46165 1.00000
  Se7 Se 0.76023 0.30299 0.52046 1.00000
  Se8 Se 0.78276 0.31909 0.04209 1.00000
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