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Cs3Pu2SnSe6

Alexandria ALEX

Alex-ID: agm004635175 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Pu2SnSe6
Alex-ID
agm004635175
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.07
ų
Cell a
7.5759
Å
Cell b
7.5759
Å
Cell c
8.6399
Å
α angle
98.37
°
β angle
98.37
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pu2SnSe6
Cs
3.00 · 25.0%
Pu
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.2161
eV/atom
Corrected total energy
-70.7733
eV
Raw total energy
-70.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
23.3126
Total magnetisation
8.9995
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cs4SnSe4 CsPuSnSe3 Cs2(PuSe2)3 Sn

Computed at

2022-06-29 13:37:21.687357

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: agm004635175).

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 agm004635175
data_agm004635175
_cell_length_a     7.57588
_cell_length_b     7.57588
_cell_length_c     8.63988
_cell_angle_alpha  98.37364
_cell_angle_beta   98.37364
_cell_angle_gamma  119.94713
_cell_volume       411.07221
_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 0.15973 0.84027 0.50000 1.00000
  Cs2 Cs 0.84027 0.15973 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33277 0.66723 0.00000 1.00000
  Pu2 Pu 0.66723 0.33277 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93818 0.58854 0.81475 1.00000
  Se2 Se 0.71137 0.71137 0.18198 1.00000
  Se3 Se 0.06182 0.41146 0.18525 1.00000
  Se4 Se 0.58854 0.93818 0.81475 1.00000
  Se5 Se 0.28863 0.28863 0.81802 1.00000
  Se6 Se 0.41146 0.06182 0.18525 1.00000
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