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Pu4Br3F7

Alexandria ALEX

Alex-ID: agm005694385 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Br3F7
Alex-ID
agm005694385
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.63
ų
Cell a
3.9838
Å
Cell b
8.8477
Å
Cell c
8.3861
Å
α angle
78.77
°
β angle
76.26
°
γ angle
76.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Br3F7
Pu
4.00 · 28.6%
Br
3.00 · 21.4%
F
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-3.0474
eV/atom
Corrected total energy
-114.9533
eV
Raw total energy
-114.9533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
50.4255
Total magnetisation
-0.3139
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

Pu2BrF4 Pu2Br5

Computed at

2023-06-29 16:57:15.779619

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: agm005694385).

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 agm005694385
data_agm005694385
_cell_length_a     3.98384
_cell_length_b     8.84768
_cell_length_c     8.38611
_cell_angle_alpha  78.77391
_cell_angle_beta   76.25943
_cell_angle_gamma  76.98922
_cell_volume       276.62910
_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 0.64943 0.48786 0.21327 1.00000
  Pu2 Pu 0.35057 0.51214 0.78673 1.00000
  Pu3 Pu 0.88762 0.93260 0.29216 1.00000
  Pu4 Pu 0.11238 0.06740 0.70784 1.00000
  Br1 Br 0.29185 0.21282 0.20349 1.00000
  Br2 Br 0.70815 0.78718 0.79651 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  F1 F 0.30874 0.90464 0.47788 1.00000
  F2 F 0.49449 0.23975 0.77127 1.00000
  F3 F 0.82424 0.42083 0.93069 1.00000
  F4 F 0.69126 0.09536 0.52212 1.00000
  F5 F 0.17576 0.57917 0.06931 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.50551 0.76025 0.22873 1.00000
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