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PuCu5Cl12

Alexandria ALEX

Alex-ID: agm064591900 · Space group: C2/m (#12)

Basic Information

Formula
PuCu5Cl12
Alex-ID
agm064591900
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
539.63
ų
Cell a
6.5824
Å
Cell b
6.5824
Å
Cell c
12.8067
Å
α angle
82.82
°
β angle
97.18
°
γ angle
82.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCu5Cl12
Pu
1.00 · 5.6%
Cu
5.00 · 27.8%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.2073
eV/atom
Corrected total energy
-71.9084
eV
Raw total energy
-71.9083
eV

Electronic Structure

Indirect band gap
0.0955
eV
Direct band gap
0.1220
eV
DOS at Fermi level
12.3353
Total magnetisation
1.0728
μB

Additional Information

Prototype ID

AB5C12_66_spg12

Decomposition

PuCu5Cl12

Computed at

2024-12-21 01:44:56

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: agm064591900).

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 agm064591900
data_agm064591900
_cell_length_a     6.58245
_cell_length_b     6.58245
_cell_length_c     12.80665
_cell_angle_alpha  82.82120
_cell_angle_beta   97.17880
_cell_angle_gamma  82.12960
_cell_volume       539.63037
_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 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.16655 0.16655 0.00000 1.00000
  Cu3 Cu 0.83345 0.83345 0.00000 1.00000
  Cu4 Cu 0.67591 0.67591 0.50000 1.00000
  Cu5 Cu 0.32409 0.32409 0.50000 1.00000
  Cl1 Cl 0.12369 0.87631 0.10640 1.00000
  Cl2 Cl 0.87631 0.12369 0.89360 1.00000
  Cl3 Cl 0.31226 0.68774 0.49995 1.00000
  Cl4 Cl 0.68774 0.31226 0.50005 1.00000
  Cl5 Cl 0.23219 0.15039 0.64443 1.00000
  Cl6 Cl 0.15039 0.23219 0.35557 1.00000
  Cl7 Cl 0.84961 0.76781 0.64443 1.00000
  Cl8 Cl 0.76781 0.84961 0.35557 1.00000
  Cl9 Cl 0.20882 0.45800 0.89436 1.00000
  Cl10 Cl 0.54200 0.79118 0.89436 1.00000
  Cl11 Cl 0.45800 0.20882 0.10564 1.00000
  Cl12 Cl 0.79118 0.54200 0.10564 1.00000
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