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Ce8PuMg6

Alexandria ALEX

Alex-ID: agm072814532 · Space group: R-3 (#148)

Basic Information

Formula
Ce8PuMg6
Alex-ID
agm072814532
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
396.45
ų
Cell a
7.6442
Å
Cell b
7.6442
Å
Cell c
7.6442
Å
α angle
72.72
°
β angle
72.72
°
γ angle
72.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PuMg6
Ce
8.00 · 53.3%
Pu
1.00 · 6.7%
Mg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-71.7621
eV
Raw total energy
-71.7621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8094
Total magnetisation
2.9728
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ce Ce6PuMg2 CeMg3

Computed at

2024-10-06 17:36:45.440241

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: agm072814532).

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 agm072814532
data_agm072814532
_cell_length_a     7.64422
_cell_length_b     7.64422
_cell_length_c     7.64422
_cell_angle_alpha  72.72120
_cell_angle_beta   72.72120
_cell_angle_gamma  72.72120
_cell_volume       396.45352
_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 0.75201 0.75201 0.75201 1.00000
  Ce2 Ce 0.24799 0.24799 0.24799 1.00000
  Ce3 Ce 0.11450 0.66974 0.96601 1.00000
  Ce4 Ce 0.66974 0.96601 0.11450 1.00000
  Ce5 Ce 0.96601 0.11450 0.66974 1.00000
  Ce6 Ce 0.88550 0.33026 0.03399 1.00000
  Ce7 Ce 0.33026 0.03399 0.88550 1.00000
  Ce8 Ce 0.03399 0.88550 0.33026 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.80970 0.53326 0.40200 1.00000
  Mg2 Mg 0.53326 0.40200 0.80970 1.00000
  Mg3 Mg 0.40200 0.80970 0.53326 1.00000
  Mg4 Mg 0.19030 0.46674 0.59800 1.00000
  Mg5 Mg 0.46674 0.59800 0.19030 1.00000
  Mg6 Mg 0.59800 0.19030 0.46674 1.00000
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