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PuThBr5

Alexandria ALEX

Alex-ID: agm013178334 · Space group: P2_1/m (#11)

Basic Information

Formula
PuThBr5
Alex-ID
agm013178334
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
486.48
ų
Cell a
8.8234
Å
Cell b
3.9466
Å
Cell c
14.0790
Å
α angle
90.00
°
β angle
97.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThBr5
Pu
2.00 · 14.3%
Th
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5519
eV/atom
Corrected total energy
-81.9635
eV
Raw total energy
-81.9635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
20.0960
Total magnetisation
11.9780
μB

Additional Information

Prototype ID

ABC5_50_spg11

Decomposition

PuThBr6 ThBr2 PuBr2

Computed at

2024-12-30 23:20:14

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: agm013178334).

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 agm013178334
data_agm013178334
_cell_length_a     8.82341
_cell_length_b     3.94662
_cell_length_c     14.07900
_cell_angle_alpha  90.00000
_cell_angle_beta   97.13186
_cell_angle_gamma  90.00000
_cell_volume       486.47522
_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 0.89655 0.75000 0.35833 1.00000
  Pu2 Pu 0.10345 0.25000 0.64167 1.00000
  Th1 Th 0.58084 0.25000 0.16216 1.00000
  Th2 Th 0.41916 0.75000 0.83784 1.00000
  Br1 Br 0.91873 0.25000 0.19740 1.00000
  Br2 Br 0.86007 0.75000 0.57004 1.00000
  Br3 Br 0.67724 0.75000 0.01498 1.00000
  Br4 Br 0.64343 0.25000 0.37249 1.00000
  Br5 Br 0.64770 0.25000 0.78862 1.00000
  Br6 Br 0.35230 0.75000 0.21138 1.00000
  Br7 Br 0.35657 0.75000 0.62751 1.00000
  Br8 Br 0.32276 0.25000 0.98502 1.00000
  Br9 Br 0.13993 0.25000 0.42996 1.00000
  Br10 Br 0.08127 0.75000 0.80260 1.00000
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