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Pu(SeCl2)6

Alexandria ALEX

Alex-ID: agm006111366 · Space group: R-3 (#148)

Basic Information

Formula
Pu(SeCl2)6
Alex-ID
agm006111366
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
687.83
ų
Cell a
9.3971
Å
Cell b
9.3971
Å
Cell c
9.3971
Å
α angle
68.13
°
β angle
68.13
°
γ angle
68.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(SeCl2)6
Pu
1.00 · 5.3%
Se
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.8778
eV/atom
Corrected total energy
-66.9994
eV
Raw total energy
-66.9994
eV

Electronic Structure

Indirect band gap
0.3795
eV
Direct band gap
0.3810
eV
DOS at Fermi level
2.8596
Total magnetisation
4.0004
μB

Additional Information

Prototype ID

AB6C12_162_spg148

Decomposition

Pu(Se2Cl3)2 SeCl4 Se

Computed at

2023-08-25 17:40:11.041605

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: agm006111366).

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 agm006111366
data_agm006111366
_cell_length_a     9.39714
_cell_length_b     9.39715
_cell_length_c     9.39715
_cell_angle_alpha  68.12796
_cell_angle_beta   68.12797
_cell_angle_gamma  68.12797
_cell_volume       687.83459
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.22343 0.28833 0.48900 1.00000
  Se2 Se 0.71167 0.51100 0.77657 1.00000
  Se3 Se 0.51100 0.77657 0.71167 1.00000
  Se4 Se 0.77657 0.71167 0.51100 1.00000
  Se5 Se 0.28833 0.48900 0.22343 1.00000
  Se6 Se 0.48900 0.22343 0.28833 1.00000
  Cl1 Cl 0.53328 0.00959 0.70269 1.00000
  Cl2 Cl 0.00959 0.70269 0.53328 1.00000
  Cl3 Cl 0.70269 0.53328 0.00959 1.00000
  Cl4 Cl 0.46672 0.99041 0.29731 1.00000
  Cl5 Cl 0.99041 0.29731 0.46672 1.00000
  Cl6 Cl 0.29731 0.46672 0.99041 1.00000
  Cl7 Cl 0.15803 0.88928 0.75207 1.00000
  Cl8 Cl 0.24793 0.84197 0.11072 1.00000
  Cl9 Cl 0.11072 0.24793 0.84197 1.00000
  Cl10 Cl 0.84197 0.11072 0.24793 1.00000
  Cl11 Cl 0.75207 0.15803 0.88928 1.00000
  Cl12 Cl 0.88928 0.75207 0.15803 1.00000
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