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Pu(AuCl3)2

Alexandria ALEX

Alex-ID: agm005685867 · Space group: C2/c (#15)

Basic Information

Formula
Pu(AuCl3)2
Alex-ID
agm005685867
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
647.40
ų
Cell a
6.8408
Å
Cell b
9.8153
Å
Cell c
9.8153
Å
α angle
90.08
°
β angle
82.40
°
γ angle
82.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AuCl3)2
Pu
2.00 · 11.1%
Au
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.3831
eV/atom
Corrected total energy
-81.7152
eV
Raw total energy
-81.7152
eV

Electronic Structure

Indirect band gap
0.0133
eV
Direct band gap
0.0139
eV
DOS at Fermi level
19.4734
Total magnetisation
8.1533
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

PuCl4 AuCl

Computed at

2023-07-06 22:47:13.449324

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: agm005685867).

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 agm005685867
data_agm005685867
_cell_length_a     6.84078
_cell_length_b     9.81528
_cell_length_c     9.81528
_cell_angle_alpha  90.07872
_cell_angle_beta   82.40341
_cell_angle_gamma  82.40341
_cell_volume       647.40234
_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 0.25000 0.08199 0.91801 1.00000
  Pu2 Pu 0.75000 0.91801 0.08199 1.00000
  Au1 Au 0.19369 0.61181 0.61345 1.00000
  Au2 Au 0.30631 0.38655 0.38819 1.00000
  Au3 Au 0.80631 0.38819 0.38655 1.00000
  Au4 Au 0.69369 0.61345 0.61181 1.00000
  Cl1 Cl 0.43975 0.73131 0.50596 1.00000
  Cl2 Cl 0.06025 0.49404 0.26869 1.00000
  Cl3 Cl 0.56025 0.26869 0.49404 1.00000
  Cl4 Cl 0.93975 0.50596 0.73131 1.00000
  Cl5 Cl 0.84928 0.90801 0.31739 1.00000
  Cl6 Cl 0.65072 0.68261 0.09199 1.00000
  Cl7 Cl 0.15072 0.09199 0.68261 1.00000
  Cl8 Cl 0.34928 0.31739 0.90801 1.00000
  Cl9 Cl 0.11811 0.83527 0.95353 1.00000
  Cl10 Cl 0.38189 0.04647 0.16473 1.00000
  Cl11 Cl 0.88189 0.16473 0.04647 1.00000
  Cl12 Cl 0.61811 0.95353 0.83527 1.00000
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