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Cs3Pu2SnS6

Alexandria ALEX

Alex-ID: agm004635295 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Pu2SnS6
Alex-ID
agm004635295
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.99
ų
Cell a
7.2834
Å
Cell b
7.2834
Å
Cell c
8.3203
Å
α angle
98.36
°
β angle
98.36
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pu2SnS6
Cs
3.00 · 25.0%
Pu
2.00 · 16.7%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-1.6210
eV/atom
Corrected total energy
-79.4525
eV
Raw total energy
-75.4718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
20.9377
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CsSnS2 Cs4SnS4 Cs2(PuS2)3 Sn

Computed at

2022-06-30 04:39:10.784171

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: agm004635295).

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 agm004635295
data_agm004635295
_cell_length_a     7.28336
_cell_length_b     7.28336
_cell_length_c     8.32030
_cell_angle_alpha  98.35622
_cell_angle_beta   98.35622
_cell_angle_gamma  119.94018
_cell_volume       365.98659
_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 0.15938 0.84062 0.50000 1.00000
  Cs2 Cs 0.84062 0.15938 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33287 0.66713 0.00000 1.00000
  Pu2 Pu 0.66713 0.33287 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93941 0.58613 0.81831 1.00000
  S2 S 0.70677 0.70677 0.17823 1.00000
  S3 S 0.06059 0.41387 0.18169 1.00000
  S4 S 0.58613 0.93941 0.81831 1.00000
  S5 S 0.29323 0.29323 0.82177 1.00000
  S6 S 0.41387 0.06059 0.18169 1.00000
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