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Pu4Se4Br3

Alexandria ALEX

Alex-ID: agm003377280 · Space group: Immm (#71)

Basic Information

Formula
Pu4Se4Br3
Alex-ID
agm003377280
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.84
ų
Cell a
3.8441
Å
Cell b
10.6819
Å
Cell c
10.0357
Å
α angle
122.15
°
β angle
101.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Se4Br3
Pu
4.00 · 36.4%
Se
4.00 · 36.4%
Br
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-1.3932
eV/atom
Corrected total energy
-91.6339
eV
Raw total energy
-91.6339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
42.0597
Total magnetisation
21.0001
μB

Additional Information

Prototype ID

A3B4C4_126_spg71

Decomposition

PuBr3 Pu3Se4

Computed at

2022-02-09 08:26:19.572482

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: agm003377280).

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 agm003377280
data_agm003377280
_cell_length_a     3.84409
_cell_length_b     10.68189
_cell_length_c     10.03570
_cell_angle_alpha  122.15387
_cell_angle_beta   101.04154
_cell_angle_gamma  90.00000
_cell_volume       339.83788
_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 0.32284 0.82284 0.64569 1.00000
  Pu2 Pu 0.67716 0.17716 0.35431 1.00000
  Pu3 Pu 0.50000 0.72061 1.00000 1.00000
  Pu4 Pu 0.50000 0.27939 0.00000 1.00000
  Se1 Se 0.11133 0.93560 0.22266 1.00000
  Se2 Se 0.88867 0.71293 0.77734 1.00000
  Se3 Se 0.88867 0.06440 0.77734 1.00000
  Se4 Se 0.11133 0.28707 0.22266 1.00000
  Br1 Br 0.31146 0.31146 0.62291 1.00000
  Br2 Br 0.68854 0.68854 0.37709 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
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