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Pu2MgCl6

Alexandria ALEX

Alex-ID: agm005758331 · Space group: C2/m (#12)

Basic Information

Formula
Pu2MgCl6
Alex-ID
agm005758331
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.97
ų
Cell a
3.8025
Å
Cell b
8.1808
Å
Cell c
9.2244
Å
α angle
105.05
°
β angle
90.00
°
γ angle
103.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgCl6
Pu
2.00 · 22.2%
Mg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-2.1515
eV/atom
Corrected total energy
-57.1449
eV
Raw total energy
-57.1449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
20.1822
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_1063_spg12

Decomposition

Pu2Cl5 MgCl2 Pu

Computed at

2023-07-12 21:46:46.443398

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: agm005758331).

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 agm005758331
data_agm005758331
_cell_length_a     3.80252
_cell_length_b     8.18084
_cell_length_c     9.22444
_cell_angle_alpha  105.04680
_cell_angle_beta   90.00019
_cell_angle_gamma  103.43860
_cell_volume       268.96977
_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 0.66168 0.32337 0.85751 1.00000
  Pu2 Pu 0.33830 0.67665 0.14249 1.00000
  Mg1 Mg 1.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.28704 0.57410 0.83079 1.00000
  Cl2 Cl 0.71294 0.42592 0.16921 1.00000
  Cl3 Cl 0.97617 0.95238 0.21491 1.00000
  Cl4 Cl 0.61032 0.22064 0.53065 1.00000
  Cl5 Cl 0.02381 0.04764 0.78509 1.00000
  Cl6 Cl 0.38968 0.77937 0.46935 1.00000
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