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Pu7AsCl12

Alexandria ALEX

Alex-ID: agm005807631 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pu7AsCl12
Alex-ID
agm005807631
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
619.60
ų
Cell a
9.1007
Å
Cell b
9.1007
Å
Cell c
9.1007
Å
α angle
107.46
°
β angle
107.46
°
γ angle
107.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7AsCl12
Pu
7.00 · 35.0%
As
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.0680
eV/atom
Corrected total energy
-161.3800
eV
Raw total energy
-161.3800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
66.6388
Total magnetisation
41.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pu4AsCl6 Pu2Cl5 Pu

Computed at

2023-07-15 17:27:57.909979

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: agm005807631).

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 agm005807631
data_agm005807631
_cell_length_a     9.10067
_cell_length_b     9.10068
_cell_length_c     9.10068
_cell_angle_alpha  107.46437
_cell_angle_beta   107.46438
_cell_angle_gamma  107.46437
_cell_volume       619.59716
_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 0.96868 0.65435 0.87826 1.00000
  Pu2 Pu 0.34565 0.12174 0.03132 1.00000
  Pu3 Pu 0.12174 0.03132 0.34565 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  Pu5 Pu 0.87826 0.96868 0.65435 1.00000
  Pu6 Pu 0.65435 0.87826 0.96868 1.00000
  Pu7 Pu 0.03132 0.34565 0.12174 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92348 0.31078 0.78384 1.00000
  Cl2 Cl 0.68922 0.21616 0.07652 1.00000
  Cl3 Cl 0.45799 0.16102 0.37380 1.00000
  Cl4 Cl 0.83898 0.62620 0.54201 1.00000
  Cl5 Cl 0.21616 0.07652 0.68922 1.00000
  Cl6 Cl 0.62620 0.54201 0.83898 1.00000
  Cl7 Cl 0.37380 0.45799 0.16102 1.00000
  Cl8 Cl 0.78384 0.92348 0.31078 1.00000
  Cl9 Cl 0.16102 0.37380 0.45799 1.00000
  Cl10 Cl 0.54201 0.83898 0.62620 1.00000
  Cl11 Cl 0.31078 0.78384 0.92348 1.00000
  Cl12 Cl 0.07652 0.68922 0.21616 1.00000
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