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Ce12Pu2Cd5

Alexandria ALEX

Alex-ID: agm005671150 · Space group: C2/m (#12)

Basic Information

Formula
Ce12Pu2Cd5
Alex-ID
agm005671150
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
495.49
ų
Cell a
6.7052
Å
Cell b
8.7609
Å
Cell c
8.7609
Å
α angle
74.70
°
β angle
87.23
°
γ angle
87.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12Pu2Cd5
Ce
12.00 · 63.2%
Pu
2.00 · 10.5%
Cd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-104.7962
eV
Raw total energy
-104.7962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
36.4606
Total magnetisation
0.0087
μB

Additional Information

Prototype ID

A2B5C12_147_spg12

Decomposition

Ce6PuCd2 Pu CeCd2

Computed at

2023-06-27 13:42:06.052291

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: agm005671150).

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 agm005671150
data_agm005671150
_cell_length_a     6.70518
_cell_length_b     8.76086
_cell_length_c     8.76086
_cell_angle_alpha  74.70305
_cell_angle_beta   87.23345
_cell_angle_gamma  87.23344
_cell_volume       495.49124
_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 0.89342 0.08567 0.08567 1.00000
  Ce2 Ce 0.25806 0.11767 0.61663 1.00000
  Ce3 Ce 0.25806 0.61663 0.11767 1.00000
  Ce4 Ce 0.75190 0.10359 0.66198 1.00000
  Ce5 Ce 0.75190 0.66198 0.10359 1.00000
  Ce6 Ce 0.77252 0.48937 0.48937 1.00000
  Ce7 Ce 0.22748 0.51063 0.51063 1.00000
  Ce8 Ce 0.24810 0.89641 0.33802 1.00000
  Ce9 Ce 0.24810 0.33802 0.89641 1.00000
  Ce10 Ce 0.74194 0.88233 0.38337 1.00000
  Ce11 Ce 0.74194 0.38337 0.88233 1.00000
  Ce12 Ce 0.10658 0.91433 0.91433 1.00000
  Pu1 Pu 0.00000 0.71121 0.28879 1.00000
  Pu2 Pu 1.00000 0.28879 0.71121 1.00000
  Cd1 Cd 0.03261 0.29085 0.29085 1.00000
  Cd2 Cd 0.51708 0.26919 0.26919 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.48292 0.73081 0.73081 1.00000
  Cd5 Cd 0.96739 0.70915 0.70915 1.00000
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