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Ce12PuPb6

Alexandria ALEX

Alex-ID: agm006113218 · Space group: R-3 (#148)

Basic Information

Formula
Ce12PuPb6
Alex-ID
agm006113218
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
564.04
ų
Cell a
9.0318
Å
Cell b
9.0318
Å
Cell c
9.0318
Å
α angle
109.62
°
β angle
109.62
°
γ angle
109.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12PuPb6
Ce
12.00 · 63.2%
Pu
1.00 · 5.3%
Pb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-0.2425
eV/atom
Corrected total energy
-112.3959
eV
Raw total energy
-112.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
46.5819
Total magnetisation
12.1755
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Ce2Pb Ce5Pb4 Ce6PuPb2

Computed at

2023-08-25 23:04:58.844561

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: agm006113218).

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 agm006113218
data_agm006113218
_cell_length_a     9.03176
_cell_length_b     9.03176
_cell_length_c     9.03176
_cell_angle_alpha  109.61816
_cell_angle_beta   109.61817
_cell_angle_gamma  109.61816
_cell_volume       564.03974
_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
  Ce1 Ce 0.41781 0.16070 0.62954 1.00000
  Ce2 Ce 0.16070 0.62954 0.41781 1.00000
  Ce3 Ce 0.62954 0.41781 0.16070 1.00000
  Ce4 Ce 0.58219 0.83930 0.37046 1.00000
  Ce5 Ce 0.83930 0.37046 0.58219 1.00000
  Ce6 Ce 0.37046 0.58219 0.83930 1.00000
  Ce7 Ce 0.33996 0.08000 0.86732 1.00000
  Ce8 Ce 0.13268 0.66004 0.92000 1.00000
  Ce9 Ce 0.92000 0.13268 0.66004 1.00000
  Ce10 Ce 0.66004 0.92000 0.13268 1.00000
  Ce11 Ce 0.86732 0.33996 0.08000 1.00000
  Ce12 Ce 0.08000 0.86732 0.33996 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.08823 0.25198 0.41567 1.00000
  Pb2 Pb 0.74802 0.58433 0.91177 1.00000
  Pb3 Pb 0.58433 0.91177 0.74802 1.00000
  Pb4 Pb 0.91177 0.74802 0.58433 1.00000
  Pb5 Pb 0.25198 0.41567 0.08823 1.00000
  Pb6 Pb 0.41567 0.08823 0.25198 1.00000
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