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RbPuCuSe2

Alexandria ALEX

Alex-ID: agm004994841 · Space group: Cmme (#67)

Basic Information

Formula
RbPuCuSe2
Alex-ID
agm004994841
Elements
4
Sites
10
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
295.50
ų
Cell a
6.0238
Å
Cell b
8.4228
Å
Cell c
6.2794
Å
α angle
111.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuCuSe2
Rb
2.00 · 20.0%
Pu
2.00 · 20.0%
Cu
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
-0.8415
eV/atom
Corrected total energy
-61.2966
eV
Raw total energy
-61.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
14.6006
Total magnetisation
12.0008
μB

Additional Information

Prototype ID

ABCD2_1545_spg67

Decomposition

RbPuSe2 Cu

Computed at

2022-07-04 06:24:45.974215

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: agm004994841).

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 agm004994841
data_agm004994841
_cell_length_a     6.02376
_cell_length_b     8.42279
_cell_length_c     6.27937
_cell_angle_alpha  111.95044
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.49991
_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 0.24084 0.50000 0.75000 1.00000
  Rb2 Rb 0.75916 0.50000 0.25000 1.00000
  Pu1 Pu 0.49984 0.00000 0.25000 1.00000
  Pu2 Pu 0.50016 0.00000 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76396 0.76315 0.88149 1.00000
  Se2 Se 0.76396 0.23685 0.61851 1.00000
  Se3 Se 0.23604 0.76315 0.38149 1.00000
  Se4 Se 0.23604 0.23685 0.11851 1.00000
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