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Pu4Se3Br2

Alexandria ALEX

Alex-ID: agm005688093 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Se3Br2
Alex-ID
agm005688093
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.57
ų
Cell a
4.1352
Å
Cell b
7.1975
Å
Cell c
9.3735
Å
α angle
74.70
°
β angle
77.26
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Se3Br2
Pu
4.00 · 44.4%
Se
3.00 · 33.3%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-1.4311
eV/atom
Corrected total energy
-84.0253
eV
Raw total energy
-84.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
35.4213
Total magnetisation
23.6240
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pu2SeBr2 PuSe

Computed at

2023-06-28 08:31:49.980207

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: agm005688093).

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 agm005688093
data_agm005688093
_cell_length_a     4.13519
_cell_length_b     7.19752
_cell_length_c     9.37345
_cell_angle_alpha  74.70129
_cell_angle_beta   77.25691
_cell_angle_gamma  73.30573
_cell_volume       254.56999
_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 0.80186 0.10326 0.29302 1.00000
  Pu2 Pu 0.19814 0.89674 0.70698 1.00000
  Pu3 Pu 0.39527 0.30487 0.90459 1.00000
  Pu4 Pu 0.60473 0.69513 0.09541 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.19938 0.39886 0.20237 1.00000
  Se3 Se 0.80062 0.60114 0.79763 1.00000
  Br1 Br 0.59739 0.21005 0.59518 1.00000
  Br2 Br 0.40261 0.78995 0.40482 1.00000
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