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PuClF6

Alexandria ALEX

Alex-ID: agm005809490 · Space group: C2/m (#12)

Basic Information

Formula
PuClF6
Alex-ID
agm005809490
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.31
ų
Cell a
5.9741
Å
Cell b
5.4488
Å
Cell c
5.4488
Å
α angle
66.71
°
β angle
83.40
°
γ angle
96.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuClF6
Pu
1.00 · 12.5%
Cl
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-2.8084
eV/atom
Corrected total energy
-46.5764
eV
Raw total energy
-46.5764
eV

Electronic Structure

Indirect band gap
0.1956
eV
Direct band gap
0.2091
eV
DOS at Fermi level
5.0928
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_720_spg12

Decomposition

PuF6 Pu(ClF3)2

Computed at

2023-07-24 20:15:07.751731

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: agm005809490).

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 agm005809490
data_agm005809490
_cell_length_a     5.97409
_cell_length_b     5.44878
_cell_length_c     5.44879
_cell_angle_alpha  66.70562
_cell_angle_beta   83.40309
_cell_angle_gamma  96.59689
_cell_volume       159.31200
_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 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.68254 0.87056 0.12944 1.00000
  F2 F 0.28918 0.72981 0.58241 1.00000
  F3 F 0.31746 0.12944 0.87056 1.00000
  F4 F 0.71082 0.58241 0.72981 1.00000
  F5 F 0.71082 0.27019 0.41759 1.00000
  F6 F 0.28918 0.41759 0.27019 1.00000
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