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RbPu2AuSe4

Alexandria ALEX

Alex-ID: agm004777832 · Space group: Cmcm (#63)

Basic Information

Formula
RbPu2AuSe4
Alex-ID
agm004777832
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
452.04
ų
Cell a
4.2697
Å
Cell b
7.5137
Å
Cell c
14.6960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu2AuSe4
Rb
2.00 · 12.5%
Pu
4.00 · 25.0%
Au
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-1.1871
eV/atom
Corrected total energy
-112.7363
eV
Raw total energy
-112.7363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
41.8115
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

RbPuAuSe3 Pu3Se4 RbPuSe2 Au

Computed at

2022-07-20 18:21:10.405486

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: agm004777832).

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 agm004777832
data_agm004777832
_cell_length_a     4.26973
_cell_length_b     7.51369
_cell_length_c     14.69602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.50686
_cell_volume       452.03826
_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 0.11939 0.23879 0.75000 1.00000
  Rb2 Rb 0.88061 0.76121 0.25000 1.00000
  Pu1 Pu 0.36909 0.73818 0.56468 1.00000
  Pu2 Pu 0.63091 0.26182 0.06468 1.00000
  Pu3 Pu 0.63091 0.26182 0.43532 1.00000
  Pu4 Pu 0.36909 0.73818 0.93532 1.00000
  Au1 Au 0.84203 0.68407 0.75000 1.00000
  Au2 Au 0.15797 0.31593 0.25000 1.00000
  Se1 Se 0.26217 0.52433 0.10227 1.00000
  Se2 Se 0.73783 0.47567 0.60227 1.00000
  Se3 Se 0.73783 0.47567 0.89773 1.00000
  Se4 Se 0.26217 0.52433 0.39773 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.44399 0.88799 0.75000 1.00000
  Se8 Se 0.55601 0.11201 0.25000 1.00000
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