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Pu7BiCl12

Alexandria ALEX

Alex-ID: agm005809560 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pu7BiCl12
Alex-ID
agm005809560
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
668.98
ų
Cell a
9.3176
Å
Cell b
9.3176
Å
Cell c
9.3176
Å
α angle
107.25
°
β angle
107.25
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7BiCl12
Pu
7.00 · 35.0%
Bi
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-1.9470
eV/atom
Corrected total energy
-158.1916
eV
Raw total energy
-158.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
81.9145
Total magnetisation
29.3969
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pu2Cl5 Pu4Bi3 Pu

Computed at

2023-07-15 18:44:37.776263

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: agm005809560).

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 agm005809560
data_agm005809560
_cell_length_a     9.31759
_cell_length_b     9.31759
_cell_length_c     9.31759
_cell_angle_alpha  107.25306
_cell_angle_beta   107.25308
_cell_angle_gamma  107.25307
_cell_volume       668.97967
_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 0.97158 0.64007 0.87209 1.00000
  Pu2 Pu 0.35993 0.12791 0.02842 1.00000
  Pu3 Pu 0.12791 0.02842 0.35993 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  Pu5 Pu 0.87209 0.97158 0.64007 1.00000
  Pu6 Pu 0.64007 0.87209 0.97158 1.00000
  Pu7 Pu 0.02842 0.35993 0.12791 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.91985 0.30663 0.78882 1.00000
  Cl2 Cl 0.69337 0.21118 0.08015 1.00000
  Cl3 Cl 0.45260 0.16477 0.36784 1.00000
  Cl4 Cl 0.83523 0.63216 0.54740 1.00000
  Cl5 Cl 0.21118 0.08015 0.69337 1.00000
  Cl6 Cl 0.63216 0.54740 0.83523 1.00000
  Cl7 Cl 0.36784 0.45260 0.16477 1.00000
  Cl8 Cl 0.78882 0.91985 0.30663 1.00000
  Cl9 Cl 0.16477 0.36784 0.45260 1.00000
  Cl10 Cl 0.54740 0.83523 0.63216 1.00000
  Cl11 Cl 0.30663 0.78882 0.91985 1.00000
  Cl12 Cl 0.08015 0.69337 0.21118 1.00000
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