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Pu(CdCl3)2

Alexandria ALEX

Alex-ID: agm097518344 · Space group: C2/m (#12)

Basic Information

Formula
Pu(CdCl3)2
Alex-ID
agm097518344
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.43
ų
Cell a
5.3849
Å
Cell b
5.3846
Å
Cell c
12.4868
Å
α angle
78.14
°
β angle
101.85
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CdCl3)2
Pu
1.00 · 11.1%
Cd
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-1.6404
eV/atom
Corrected total energy
-38.4653
eV
Raw total energy
-38.4653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1697
Total magnetisation
5.1626
μB

Additional Information

Prototype ID

AB2C6_3908_spg2

Decomposition

CdCl2 Cd PuCl3

Computed at

2025-04-06 20:51:36

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: agm097518344).

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 agm097518344
data_agm097518344
_cell_length_a     5.38493
_cell_length_b     5.38464
_cell_length_c     12.48684
_cell_angle_alpha  78.13940
_cell_angle_beta   101.84958
_cell_angle_gamma  89.94317
_cell_volume       346.43357
_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 0.55506 0.44459 0.75002 1.00000
  Cd1 Cd 0.77748 0.22315 0.18897 1.00000
  Cd2 Cd 0.33569 0.66500 0.31105 1.00000
  Cl1 Cl 0.66076 0.33827 0.97899 1.00000
  Cl2 Cl 0.44879 0.55082 0.52104 1.00000
  Cl3 Cl 0.55471 0.94448 0.75015 1.00000
  Cl4 Cl 0.30522 0.19343 0.24984 1.00000
  Cl5 Cl 0.05499 0.44502 0.74990 1.00000
  Cl6 Cl 0.80730 0.69525 0.25004 1.00000
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