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Pu(Mg3Cd)3

Alexandria ALEX

Alex-ID: agm006016589 · Space group: C2/m (#12)

Basic Information

Formula
Pu(Mg3Cd)3
Alex-ID
agm006016589
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.27
ų
Cell a
5.8539
Å
Cell b
7.7335
Å
Cell c
7.7387
Å
α angle
81.95
°
β angle
67.78
°
γ angle
68.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Mg3Cd)3
Pu
1.00 · 7.7%
Mg
9.00 · 69.2%
Cd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0315
eV/atom
Corrected total energy
-31.8636
eV
Raw total energy
-31.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.8175
Total magnetisation
6.1508
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

Mg3Cd Pu

Computed at

2023-08-09 22:46:02.580494

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: agm006016589).

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 agm006016589
data_agm006016589
_cell_length_a     5.85390
_cell_length_b     7.73346
_cell_length_c     7.73868
_cell_angle_alpha  81.95140
_cell_angle_beta   67.77632
_cell_angle_gamma  68.27293
_cell_volume       301.27201
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.70923 0.78955 0.78732 1.00000
  Mg2 Mg 0.29077 0.21045 0.21268 1.00000
  Mg3 Mg 0.50345 0.21045 0.78732 1.00000
  Mg4 Mg 0.49655 0.78955 0.21268 1.00000
  Mg5 Mg 0.65226 0.34834 0.35157 1.00000
  Mg6 Mg 0.34774 0.65166 0.64843 1.00000
  Mg7 Mg 0.99618 0.65166 0.35157 1.00000
  Mg8 Mg 0.00382 0.34834 0.64843 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
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