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Pu(Se2Br3)2

Alexandria ALEX

Alex-ID: agm030299057 · Space group: P-1 (#2)

Basic Information

Formula
Pu(Se2Br3)2
Alex-ID
agm030299057
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
422.50
ų
Cell a
7.5864
Å
Cell b
7.6991
Å
Cell c
9.1773
Å
α angle
121.21
°
β angle
83.87
°
γ angle
112.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Se2Br3)2
Pu
1.00 · 9.1%
Se
4.00 · 36.4%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6253
eV/atom
Corrected total energy
-45.2104
eV
Raw total energy
-45.2104
eV

Electronic Structure

Indirect band gap
0.2299
eV
Direct band gap
0.2622
eV
DOS at Fermi level
7.6959
Total magnetisation
4.0475
μB

Additional Information

Prototype ID

AB4C6_14_spg2

Decomposition

Pu(Se2Br3)2

Computed at

2024-12-20 14:23:25

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: agm030299057).

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 agm030299057
data_agm030299057
_cell_length_a     7.58638
_cell_length_b     7.69909
_cell_length_c     9.17731
_cell_angle_alpha  121.20732
_cell_angle_beta   83.87148
_cell_angle_gamma  111.99780
_cell_volume       422.50400
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26878 0.87064 0.49909 1.00000
  Se2 Se 0.73122 0.12936 0.50091 1.00000
  Se3 Se 0.45051 0.02619 0.34112 1.00000
  Se4 Se 0.54949 0.97381 0.65888 1.00000
  Br1 Br 0.86289 0.30590 0.26172 1.00000
  Br2 Br 0.13711 0.69410 0.73828 1.00000
  Br3 Br 0.36409 0.29143 0.11783 1.00000
  Br4 Br 0.63591 0.70857 0.88217 1.00000
  Br5 Br 0.01949 0.83948 0.20806 1.00000
  Br6 Br 0.98051 0.16052 0.79194 1.00000
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