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Pu4Br3Cl7

Alexandria ALEX

Alex-ID: agm005694420 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Br3Cl7
Alex-ID
agm005694420
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.71
ų
Cell a
4.4971
Å
Cell b
9.1251
Å
Cell c
9.8399
Å
α angle
71.29
°
β angle
76.79
°
γ angle
75.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Br3Cl7
Pu
4.00 · 28.6%
Br
3.00 · 21.4%
Cl
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-2.0091
eV/atom
Corrected total energy
-99.2505
eV
Raw total energy
-99.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
49.3255
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Pu2Br5 Pu2Cl5

Computed at

2023-06-29 17:56:47.868321

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: agm005694420).

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 agm005694420
data_agm005694420
_cell_length_a     4.49711
_cell_length_b     9.12510
_cell_length_c     9.83985
_cell_angle_alpha  71.28574
_cell_angle_beta   76.79034
_cell_angle_gamma  75.73460
_cell_volume       365.70659
_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 0.67145 0.43010 0.22701 1.00000
  Pu2 Pu 0.32855 0.56990 0.77299 1.00000
  Pu3 Pu 0.89216 0.91839 0.29728 1.00000
  Pu4 Pu 0.10784 0.08161 0.70272 1.00000
  Br1 Br 0.30978 0.18067 0.19977 1.00000
  Br2 Br 0.69022 0.81933 0.80023 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.31133 0.84974 0.52760 1.00000
  Cl2 Cl 0.49229 0.24905 0.76637 1.00000
  Cl3 Cl 0.83060 0.41497 0.92383 1.00000
  Cl4 Cl 0.68867 0.15026 0.47240 1.00000
  Cl5 Cl 0.16940 0.58503 0.07617 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.50771 0.75095 0.23363 1.00000
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