Navigation

HEAS Data Platform · Materials Science Database

PuB4ClO8

Alexandria ALEX

Alex-ID: agm005273129 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
PuB4ClO8
Alex-ID
agm005273129
Elements
4
Sites
28
Space group
Cc (#9)
Crystal system
monoclinic
Volume
337.17
ų
Cell a
6.5487
Å
Cell b
6.5487
Å
Cell c
9.4684
Å
α angle
81.28
°
β angle
81.28
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuB4ClO8
Pu
2.00 · 7.1%
B
8.00 · 28.6%
Cl
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-2.7285
eV/atom
Corrected total energy
-240.3200
eV
Raw total energy
-229.0833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.5987
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4D8_3_spg9

Decomposition

PuCl5 Pu2O5 B2O3

Computed at

2023-05-11 03:51:28.293353

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: agm005273129).

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 agm005273129
data_agm005273129
_cell_length_a     6.54869
_cell_length_b     6.54869
_cell_length_c     9.46842
_cell_angle_alpha  81.27788
_cell_angle_beta   81.27788
_cell_angle_gamma  119.46110
_cell_volume       337.17087
_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 0.23022 0.62854 0.40381 1.00000
  Pu2 Pu 0.62854 0.23022 0.90381 1.00000
  B1 B 0.89110 0.95841 0.30994 1.00000
  B2 B 0.95841 0.89110 0.80994 1.00000
  B3 B 0.33795 0.14897 0.24455 1.00000
  B4 B 0.14897 0.33795 0.74455 1.00000
  B5 B 0.75260 0.24318 0.22931 1.00000
  B6 B 0.24318 0.75260 0.72931 1.00000
  B7 B 0.63442 0.52735 0.29107 1.00000
  B8 B 0.52735 0.63442 0.79107 1.00000
  Cl1 Cl 0.75572 0.38463 0.57453 1.00000
  Cl2 Cl 0.38463 0.75572 0.07453 1.00000
  O1 O 0.49222 0.06396 0.29094 1.00000
  O2 O 0.06396 0.49222 0.79094 1.00000
  O3 O 0.09073 0.94312 0.31366 1.00000
  O4 O 0.94312 0.09073 0.81366 1.00000
  O5 O 0.66884 0.74195 0.32724 1.00000
  O6 O 0.74195 0.66884 0.82724 1.00000
  O7 O 0.38742 0.20584 0.07923 1.00000
  O8 O 0.20584 0.38742 0.57923 1.00000
  O9 O 0.90574 0.17492 0.29067 1.00000
  O10 O 0.17492 0.90574 0.79067 1.00000
  O11 O 0.79574 0.26818 0.06608 1.00000
  O12 O 0.26818 0.79574 0.56608 1.00000
  O13 O 0.81467 0.48383 0.25306 1.00000
  O14 O 0.48383 0.81467 0.75306 1.00000
  O15 O 0.39658 0.37358 0.29270 1.00000
  O16 O 0.37358 0.39658 0.79270 1.00000
Get direct link