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RbPuSb

Alexandria ALEX

Alex-ID: agm002235151 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
RbPuSb
Alex-ID
agm002235151
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
190.91
ų
Cell a
3.5791
Å
Cell b
3.5791
Å
Cell c
14.9032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuSb
Sb
2.00 · 33.3%
Rb
2.00 · 33.3%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6143
eV/atom
Formation energy
0.1133
eV/atom
Corrected total energy
-38.1638
eV
Raw total energy
-38.1638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
6.8430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_509_spg129

Decomposition

Rb3Sb Pu4Sb3 Rb

Computed at

2018-12-29 04:50:02

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: agm002235151).

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 agm002235151
data_agm002235151
_cell_length_a     3.57914
_cell_length_b     3.57914
_cell_length_c     14.90320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.91366
_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
  Sb1 Sb 0.75000 0.75000 0.82998 1.00000
  Sb2 Sb 0.25000 0.25000 0.17002 1.00000
  Rb1 Rb 0.25000 0.25000 0.65912 1.00000
  Rb2 Rb 0.75000 0.75000 0.34088 1.00000
  Pu1 Pu 0.25000 0.75000 0.00000 1.00000
  Pu2 Pu 0.75000 0.25000 0.00000 1.00000
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