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Pu4Cl3F7

Alexandria ALEX

Alex-ID: agm005697257 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Cl3F7
Alex-ID
agm005697257
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.21
ų
Cell a
4.0370
Å
Cell b
8.3465
Å
Cell c
9.8631
Å
α angle
71.73
°
β angle
78.19
°
γ angle
76.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Cl3F7
Pu
4.00 · 28.6%
Cl
3.00 · 21.4%
F
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-3.2286
eV/atom
Corrected total energy
-116.2329
eV
Raw total energy
-116.2329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
44.1617
Total magnetisation
0.7044
μB

Additional Information

Prototype ID

A3B4C7_42_spg12

Decomposition

Pu2ClF4 Pu2Cl5

Computed at

2023-07-01 19:29:56.447783

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: agm005697257).

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 agm005697257
data_agm005697257
_cell_length_a     4.03697
_cell_length_b     8.34647
_cell_length_c     9.86312
_cell_angle_alpha  71.73448
_cell_angle_beta   78.19101
_cell_angle_gamma  76.00502
_cell_volume       303.21091
_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 0.77449 0.79140 0.65962 1.00000
  Pu2 Pu 0.22551 0.20860 0.34038 1.00000
  Pu3 Pu 0.98171 0.81403 0.22256 1.00000
  Pu4 Pu 0.01829 0.18597 0.77744 1.00000
  Cl1 Cl 0.23878 0.67293 0.84950 1.00000
  Cl2 Cl 0.76122 0.32707 0.15050 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  F1 F 0.44151 0.32247 0.79450 1.00000
  F2 F 0.18785 0.03819 0.58611 1.00000
  F3 F 0.60844 0.01086 0.77225 1.00000
  F4 F 0.55848 0.67753 0.20550 1.00000
  F5 F 0.39156 0.98914 0.22775 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.81215 0.96181 0.41389 1.00000
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