Navigation

HEAS Data Platform · Materials Science Database

Cs2PuSnCl6

Alexandria ALEX

Alex-ID: agm004929338 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2PuSnCl6
Alex-ID
agm004929338
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
728.43
ų
Cell a
8.0108
Å
Cell b
8.0190
Å
Cell c
11.3394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuSnCl6
Cs
4.00 · 20.0%
Pu
2.00 · 10.0%
Sn
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-2.0024
eV/atom
Corrected total energy
-95.1899
eV
Raw total energy
-95.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
38.5058
Total magnetisation
12.0022
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

Cs2PuCl5 CsPuSnCl6 CsSnCl3 Sn

Computed at

2023-01-10 14:14:10.050679

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: agm004929338).

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 agm004929338
data_agm004929338
_cell_length_a     8.01082
_cell_length_b     8.01897
_cell_length_c     11.33942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       728.42736
_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
  Cs1 Cs 0.50000 0.74945 0.24998 1.00000
  Cs2 Cs 0.00000 0.25055 0.74997 1.00000
  Cs3 Cs 0.50000 0.74945 0.75003 1.00000
  Cs4 Cs 0.00000 0.25055 0.25002 1.00000
  Pu1 Pu 0.00000 0.74873 0.50000 1.00000
  Pu2 Pu 0.50000 0.25127 0.00000 1.00000
  Sn1 Sn 0.50000 0.24866 0.50000 1.00000
  Sn2 Sn 0.00000 0.75134 0.00000 1.00000
  Cl1 Cl 0.50000 0.25062 0.24548 1.00000
  Cl2 Cl 0.50000 0.25062 0.75452 1.00000
  Cl3 Cl 0.00000 0.74938 0.25452 1.00000
  Cl4 Cl 0.00000 0.74938 0.74548 1.00000
  Cl5 Cl 0.24604 0.99395 0.50000 1.00000
  Cl6 Cl 0.75396 0.99395 0.50000 1.00000
  Cl7 Cl 0.24519 0.50259 0.50000 1.00000
  Cl8 Cl 0.75481 0.50259 0.50000 1.00000
  Cl9 Cl 0.74519 0.49741 0.00000 1.00000
  Cl10 Cl 0.25481 0.49741 0.00000 1.00000
  Cl11 Cl 0.25396 0.00605 0.00000 1.00000
  Cl12 Cl 0.74604 0.00605 0.00000 1.00000
Get direct link