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Pu3U5Cl

Alexandria ALEX

Alex-ID: agm072215531 · Space group: P1 (#1)

Basic Information

Formula
Pu3U5Cl
Alex-ID
agm072215531
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.31
ų
Cell a
5.8173
Å
Cell b
5.9973
Å
Cell c
5.8388
Å
α angle
112.43
°
β angle
100.25
°
γ angle
91.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3U5Cl
Pu
3.00 · 33.3%
U
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3151
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-101.1291
eV
Raw total energy
-101.1291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
19.9384
Total magnetisation
1.4036
μB

Additional Information

Prototype ID

AB3C5_1309_spg1

Decomposition

Pu2Cl5 Pu U

Computed at

2024-09-24 04:07:13.788214

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: agm072215531).

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 agm072215531
data_agm072215531
_cell_length_a     5.81732
_cell_length_b     5.99733
_cell_length_c     5.83876
_cell_angle_alpha  112.42538
_cell_angle_beta   100.24726
_cell_angle_gamma  91.48396
_cell_volume       184.30975
_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 0.20884 0.62918 0.44761 1.00000
  Pu2 Pu 0.11723 0.01581 0.44490 1.00000
  Pu3 Pu 0.72228 0.00679 0.54763 1.00000
  U1 U 0.54479 0.38947 0.51964 1.00000
  U2 U 0.53060 0.78945 0.09893 1.00000
  U3 U 0.27083 0.20910 0.90828 1.00000
  U4 U 0.80826 0.44450 0.20553 1.00000
  U5 U 0.11704 0.57651 0.82884 1.00000
  Cl1 Cl 0.89442 0.97804 0.98209 1.00000
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