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PuBeF5

Alexandria ALEX

Alex-ID: agm085118535 · Space group: Cc (#9)

Basic Information

Formula
PuBeF5
Alex-ID
agm085118535
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
231.07
ų
Cell a
5.5139
Å
Cell b
5.5139
Å
Cell c
8.4784
Å
α angle
71.46
°
β angle
108.54
°
γ angle
99.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBeF5
Pu
2.00 · 14.3%
Be
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-3.7579
eV/atom
Corrected total energy
-102.9318
eV
Raw total energy
-102.9318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.9581
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC5_294_spg9

Decomposition

BeF2 PuF3

Computed at

2025-02-28 11:22:43

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: agm085118535).

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 agm085118535
data_agm085118535
_cell_length_a     5.51389
_cell_length_b     5.51389
_cell_length_c     8.47842
_cell_angle_alpha  71.45750
_cell_angle_beta   108.54250
_cell_angle_gamma  99.64823
_cell_volume       231.06670
_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 0.68372 0.78870 0.19749 1.00000
  Pu2 Pu 0.21130 0.31628 0.69749 1.00000
  Be1 Be 0.04897 0.40711 0.07121 1.00000
  Be2 Be 0.59289 0.95103 0.57121 1.00000
  F1 F 0.45264 0.05508 0.94637 1.00000
  F2 F 0.99818 0.11980 0.17179 1.00000
  F3 F 0.88020 0.00182 0.67179 1.00000
  F4 F 0.94492 0.54736 0.44637 1.00000
  F5 F 0.43432 0.16816 0.56268 1.00000
  F6 F 0.57831 0.95169 0.38358 1.00000
  F7 F 0.04831 0.42169 0.88358 1.00000
  F8 F 0.83184 0.56568 0.06268 1.00000
  F9 F 0.48034 0.68559 0.66691 1.00000
  F10 F 0.31441 0.51966 0.16691 1.00000
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