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PuU5C6

Alexandria ALEX

Alex-ID: agm006126153 · Space group: C2/m (#12)

Basic Information

Formula
PuU5C6
Alex-ID
agm006126153
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.25
ų
Cell a
6.0525
Å
Cell b
6.0769
Å
Cell c
6.0410
Å
α angle
59.80
°
β angle
80.43
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU5C6
C
6.00 · 50.0%
U
5.00 · 41.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1076
eV/atom
Corrected total energy
-127.4079
eV
Raw total energy
-127.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
18.2287
Total magnetisation
5.3530
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

UC PuUC UC2

Computed at

2023-08-21 04:16:19.674437

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: agm006126153).

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 agm006126153
data_agm006126153
_cell_length_a     6.05252
_cell_length_b     6.07694
_cell_length_c     6.04101
_cell_angle_alpha  59.80303
_cell_angle_beta   80.43119
_cell_angle_gamma  70.70101
_cell_volume       181.25053
_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
  C1 C 0.73536 0.08907 0.34867 1.00000
  C2 C 0.26464 0.56225 0.34867 1.00000
  C3 C 0.24989 0.26977 0.00000 1.00000
  C4 C 0.75011 0.73023 1.00000 1.00000
  C5 C 0.73536 0.43775 0.65133 1.00000
  C6 C 0.26464 0.91093 0.65133 1.00000
  U1 U 0.50000 0.16183 0.67633 1.00000
  U2 U 0.00000 0.33115 0.33770 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 1.00000 0.66885 0.66230 1.00000
  U5 U 0.50000 0.83817 0.32367 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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