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Ac3(PuSi)4

Alexandria ALEX

Alex-ID: agm003382014 · Space group: I-43m (#217)

Basic Information

Formula
Ac3(PuSi)4
Alex-ID
agm003382014
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
321.93
ų
Cell a
7.4782
Å
Cell b
7.4782
Å
Cell c
7.4782
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PuSi)4
Ac
3.00 · 27.3%
Pu
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
-0.1493
eV/atom
Corrected total energy
-92.9871
eV
Raw total energy
-92.9871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1424
Total magnetisation
23.9984
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Pu3Si Ac3Si2 AcSi

Computed at

2022-02-09 06:42:26.805447

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: agm003382014).

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 agm003382014
data_agm003382014
_cell_length_a     7.47817
_cell_length_b     7.47817
_cell_length_c     7.47817
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       321.93249
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.25435 1.00000 1.00000
  Pu2 Pu 0.00000 1.00000 0.25435 1.00000
  Pu3 Pu 0.25435 0.00000 0.00000 1.00000
  Pu4 Pu 0.74565 0.74565 0.74565 1.00000
  Si1 Si 1.00000 0.61523 0.00000 1.00000
  Si2 Si 0.61523 1.00000 1.00000 1.00000
  Si3 Si 1.00000 0.00000 0.61523 1.00000
  Si4 Si 0.38477 0.38477 0.38477 1.00000
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