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Pu2BrF4

Alexandria ALEX

Alex-ID: agm096009593 · Space group: Pm (#6)

Basic Information

Formula
Pu2BrF4
Alex-ID
agm096009593
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
137.37
ų
Cell a
3.9375
Å
Cell b
5.4777
Å
Cell c
6.4897
Å
α angle
101.06
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BrF4
Pu
2.00 · 28.6%
Br
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-3.2730
eV/atom
Corrected total energy
-58.9299
eV
Raw total energy
-58.9299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
23.3099
Total magnetisation
0.0656
μB

Additional Information

Prototype ID

AB2C4_6192_spg6

Decomposition

Pu2BrF4

Computed at

2025-04-10 18:41:32

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: agm096009593).

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 agm096009593
data_agm096009593
_cell_length_a     3.93753
_cell_length_b     5.47770
_cell_length_c     6.48967
_cell_angle_alpha  101.06486
_cell_angle_beta   90.00296
_cell_angle_gamma  89.99063
_cell_volume       137.37108
_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 0.00006 0.80224 0.91037 1.00000
  Pu2 Pu 0.49998 0.17270 0.46064 1.00000
  Br1 Br 0.99984 0.35041 0.13487 1.00000
  F1 F 0.50004 0.94102 0.74843 1.00000
  F2 F 0.99999 0.43642 0.64595 1.00000
  F3 F 0.00005 0.93960 0.46329 1.00000
  F4 F 0.50005 0.85759 0.13644 1.00000
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