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PuIBr6

Alexandria ALEX

Alex-ID: agm005809435 · Space group: C2/m (#12)

Basic Information

Formula
PuIBr6
Alex-ID
agm005809435
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.13
ų
Cell a
8.8296
Å
Cell b
7.2731
Å
Cell c
7.2731
Å
α angle
63.32
°
β angle
78.16
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuIBr6
Pu
1.00 · 12.5%
I
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.7774
eV/atom
Corrected total energy
-32.1383
eV
Raw total energy
-32.1383
eV

Electronic Structure

Indirect band gap
0.0313
eV
Direct band gap
0.0851
eV
DOS at Fermi level
6.2000
Total magnetisation
-2.9865
μB

Additional Information

Prototype ID

ABC6_604_spg12

Decomposition

PuBr4 IBr Br

Computed at

2023-07-24 16:55:54.508108

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: agm005809435).

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 agm005809435
data_agm005809435
_cell_length_a     8.82960
_cell_length_b     7.27313
_cell_length_c     7.27313
_cell_angle_alpha  63.31755
_cell_angle_beta   78.16072
_cell_angle_gamma  101.83927
_cell_volume       384.12687
_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 0.50000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66949 0.90454 0.09546 1.00000
  Br2 Br 0.30285 0.68928 0.61324 1.00000
  Br3 Br 0.33051 0.09546 0.90454 1.00000
  Br4 Br 0.69715 0.61324 0.68928 1.00000
  Br5 Br 0.69715 0.31072 0.38676 1.00000
  Br6 Br 0.30285 0.38676 0.31072 1.00000
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