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Ce2PuCd6

Alexandria ALEX

Alex-ID: agm005606233 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ce2PuCd6
Alex-ID
agm005606233
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
219.93
ų
Cell a
3.1628
Å
Cell b
8.9616
Å
Cell c
8.9616
Å
α angle
59.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuCd6
Ce
2.00 · 22.2%
Pu
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-33.5618
eV
Raw total energy
-33.5618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.1421
Total magnetisation
8.5976
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Ce2PuCd6

Computed at

2023-07-12 08:38:26.040590

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: agm005606233).

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 agm005606233
data_agm005606233
_cell_length_a     3.16276
_cell_length_b     8.96157
_cell_length_c     8.96156
_cell_angle_alpha  59.98041
_cell_angle_beta   89.99618
_cell_angle_gamma  89.99618
_cell_volume       219.92724
_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 0.00001 0.33333 0.33333 1.00000
  Ce2 Ce 0.99999 0.66667 0.66667 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49897 0.66758 0.00002 1.00000
  Cd2 Cd 0.50103 0.99998 0.33242 1.00000
  Cd3 Cd 0.50103 0.33242 0.99998 1.00000
  Cd4 Cd 0.50000 0.66759 0.33241 1.00000
  Cd5 Cd 0.49897 0.00002 0.66758 1.00000
  Cd6 Cd 0.50000 0.33241 0.66759 1.00000
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