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Pu4Al(CuSi2)2

Alexandria ALEX

Alex-ID: agm020198517 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Al(CuSi2)2
Alex-ID
agm020198517
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.70
ų
Cell a
7.7671
Å
Cell b
7.7671
Å
Cell c
6.8726
Å
α angle
72.06
°
β angle
72.06
°
γ angle
32.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Al(CuSi2)2
Pu
4.00 · 36.4%
Al
1.00 · 9.1%
Cu
2.00 · 18.2%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-95.2725
eV
Raw total energy
-95.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
25.5210
Total magnetisation
20.9973
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Pu2Al3Cu Pu5Si3 Pu4AlSi3 Pu(CuSi)2

Computed at

2024-10-15 19:45:57.144274

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: agm020198517).

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 agm020198517
data_agm020198517
_cell_length_a     7.76710
_cell_length_b     7.76710
_cell_length_c     6.87258
_cell_angle_alpha  72.05830
_cell_angle_beta   72.05830
_cell_angle_gamma  32.10047
_cell_volume       208.69908
_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 0.65492 0.65492 0.06230 1.00000
  Pu2 Pu 0.34508 0.34508 0.93770 1.00000
  Pu3 Pu 0.58336 0.58336 0.62237 1.00000
  Pu4 Pu 0.41664 0.41664 0.37763 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.78377 0.78377 0.63627 1.00000
  Cu2 Cu 0.21623 0.21623 0.36373 1.00000
  Si1 Si 0.93938 0.93938 0.66565 1.00000
  Si2 Si 0.06062 0.06062 0.33435 1.00000
  Si3 Si 0.80416 0.80416 0.26228 1.00000
  Si4 Si 0.19584 0.19584 0.73772 1.00000
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