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Pu7SiCl12

Alexandria ALEX

Alex-ID: agm005805037 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pu7SiCl12
Alex-ID
agm005805037
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
620.93
ų
Cell a
9.1038
Å
Cell b
9.1038
Å
Cell c
9.1038
Å
α angle
107.43
°
β angle
107.43
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7SiCl12
Pu
7.00 · 35.0%
Si
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.9908
eV/atom
Corrected total energy
-160.6097
eV
Raw total energy
-160.6097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
68.9811
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Pu3Si Pu2Cl5 Pu5Si3

Computed at

2023-07-16 10:19:17.915165

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: agm005805037).

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 agm005805037
data_agm005805037
_cell_length_a     9.10378
_cell_length_b     9.10378
_cell_length_c     9.10378
_cell_angle_alpha  107.42520
_cell_angle_beta   107.42519
_cell_angle_gamma  107.42520
_cell_volume       620.93093
_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 0.97090 0.65903 0.87740 1.00000
  Pu2 Pu 0.34097 0.12260 0.02910 1.00000
  Pu3 Pu 0.12260 0.02910 0.34097 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  Pu5 Pu 0.87740 0.97090 0.65903 1.00000
  Pu6 Pu 0.65903 0.87740 0.97090 1.00000
  Pu7 Pu 0.02910 0.34097 0.12260 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92212 0.31212 0.78691 1.00000
  Cl2 Cl 0.68788 0.21309 0.07788 1.00000
  Cl3 Cl 0.45969 0.16265 0.37270 1.00000
  Cl4 Cl 0.83735 0.62730 0.54031 1.00000
  Cl5 Cl 0.21309 0.07788 0.68788 1.00000
  Cl6 Cl 0.62730 0.54031 0.83735 1.00000
  Cl7 Cl 0.37270 0.45969 0.16265 1.00000
  Cl8 Cl 0.78691 0.92212 0.31212 1.00000
  Cl9 Cl 0.16265 0.37270 0.45969 1.00000
  Cl10 Cl 0.54031 0.83735 0.62730 1.00000
  Cl11 Cl 0.31212 0.78691 0.92212 1.00000
  Cl12 Cl 0.07788 0.68788 0.21309 1.00000
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