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CsPu(HgCl4)2

Alexandria ALEX

Alex-ID: agm004884151 · Space group: P-1 (#2)

Basic Information

Formula
CsPu(HgCl4)2
Alex-ID
agm004884151
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
423.53
ų
Cell a
6.6854
Å
Cell b
7.2311
Å
Cell c
9.7141
Å
α angle
67.68
°
β angle
77.97
°
γ angle
81.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu(HgCl4)2
Cs
1.00 · 8.3%
Pu
1.00 · 8.3%
Hg
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.6322
eV/atom
Corrected total energy
-45.5277
eV
Raw total energy
-45.5277
eV

Electronic Structure

Indirect band gap
0.0669
eV
Direct band gap
0.0702
eV
DOS at Fermi level
8.8813
Total magnetisation
-5.0001
μB

Additional Information

Prototype ID

ABC2D8_459_spg2

Decomposition

Cs2PuCl6 HgCl2 PuCl3 HgCl

Computed at

2022-12-19 21:17:35.203956

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: agm004884151).

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 agm004884151
data_agm004884151
_cell_length_a     6.68536
_cell_length_b     7.23106
_cell_length_c     9.71409
_cell_angle_alpha  67.67555
_cell_angle_beta   77.96785
_cell_angle_gamma  81.32909
_cell_volume       423.52754
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.46855 0.46677 0.72524 1.00000
  Hg2 Hg 0.53145 0.53323 0.27476 1.00000
  Cl1 Cl 0.12636 0.71591 0.24986 1.00000
  Cl2 Cl 0.68097 0.76381 0.03430 1.00000
  Cl3 Cl 0.78251 0.19314 0.17243 1.00000
  Cl4 Cl 0.87364 0.28409 0.75014 1.00000
  Cl5 Cl 0.31903 0.23619 0.96570 1.00000
  Cl6 Cl 0.21749 0.80686 0.82757 1.00000
  Cl7 Cl 0.55691 0.73976 0.49386 1.00000
  Cl8 Cl 0.44309 0.26024 0.50614 1.00000
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