Navigation

HEAS Data Platform · Materials Science Database

RbPuSnCl6

Alexandria ALEX

Alex-ID: agm005073019 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbPuSnCl6
Alex-ID
agm005073019
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
333.50
ų
Cell a
7.4377
Å
Cell b
7.3878
Å
Cell c
7.0240
Å
α angle
90.05
°
β angle
90.10
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuSnCl6
Rb
1.00 · 11.1%
Pu
1.00 · 11.1%
Sn
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-2.0416
eV/atom
Corrected total energy
-45.2001
eV
Raw total energy
-45.2001
eV

Electronic Structure

Indirect band gap
0.0928
eV
Direct band gap
0.0980
eV
DOS at Fermi level
9.9504
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbSnCl3 PuCl3

Computed at

2022-08-14 09:38:41.907518

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: agm005073019).

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 agm005073019
data_agm005073019
_cell_length_a     7.43771
_cell_length_b     7.38781
_cell_length_c     7.02403
_cell_angle_alpha  90.05447
_cell_angle_beta   90.10440
_cell_angle_gamma  59.77951
_cell_volume       333.50468
_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 0.00007 0.99980 0.99999 1.00000
  Pu1 Pu 0.33267 0.33460 0.49999 1.00000
  Sn1 Sn 0.66678 0.66640 0.49999 1.00000
  Cl1 Cl 0.01218 0.36219 0.28511 1.00000
  Cl2 Cl 0.35682 0.01582 0.71563 1.00000
  Cl3 Cl 0.62557 0.36221 0.71490 1.00000
  Cl4 Cl 0.01137 0.62163 0.71966 1.00000
  Cl5 Cl 0.36696 0.62160 0.28030 1.00000
  Cl6 Cl 0.62733 0.01580 0.28435 1.00000
Get direct link