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Pu2BrCl6

Alexandria ALEX

Alex-ID: agm097129256 · Space group: Pmm2 (#25)

Basic Information

Formula
Pu2BrCl6
Alex-ID
agm097129256
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
312.70
ų
Cell a
5.4444
Å
Cell b
5.3839
Å
Cell c
10.6681
Å
α angle
89.81
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BrCl6
Pu
2.00 · 22.2%
Br
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-2.0004
eV/atom
Corrected total energy
-55.8631
eV
Raw total energy
-55.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.4541
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_6281_spg25

Decomposition

PuBrCl3 PuCl3

Computed at

2025-04-06 21:09:10

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: agm097129256).

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 agm097129256
data_agm097129256
_cell_length_a     5.44444
_cell_length_b     5.38386
_cell_length_c     10.66805
_cell_angle_alpha  89.81334
_cell_angle_beta   89.99367
_cell_angle_gamma  90.01276
_cell_volume       312.70136
_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 0.83895 0.28203 0.06103 1.00000
  Pu2 Pu 0.83859 0.27374 0.55001 1.00000
  Br1 Br 0.56786 0.27712 0.30551 1.00000
  Cl1 Cl 0.33575 0.28577 0.01149 1.00000
  Cl2 Cl 0.33546 0.27083 0.59951 1.00000
  Cl3 Cl 0.07097 0.27744 0.30553 1.00000
  Cl4 Cl 0.83940 0.77388 0.54048 1.00000
  Cl5 Cl 0.83965 0.78182 0.07091 1.00000
  Cl6 Cl 0.83338 0.27737 0.80553 1.00000
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