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Ac3PuSi6

Alexandria ALEX

Alex-ID: agm006028792 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ac3PuSi6
Alex-ID
agm006028792
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
503.14
ų
Cell a
8.0471
Å
Cell b
8.0471
Å
Cell c
8.0471
Å
α angle
98.25
°
β angle
98.25
°
γ angle
98.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PuSi6
Ac
6.00 · 30.0%
Pu
2.00 · 10.0%
Si
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.3918
eV/atom
Corrected total energy
-126.2271
eV
Raw total energy
-126.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9508
Total magnetisation
12.1367
μB

Additional Information

Prototype ID

AB3C6_320_spg167

Decomposition

Ac3Si4 Ac3Si5 Pu3Si4

Computed at

2023-09-21 21:34:01

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: agm006028792).

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 agm006028792
data_agm006028792
_cell_length_a     8.04708
_cell_length_b     8.04708
_cell_length_c     8.04708
_cell_angle_alpha  98.25155
_cell_angle_beta   98.25155
_cell_angle_gamma  98.25155
_cell_volume       503.14226
_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 0.19010 0.75001 0.30989 1.00000
  Ac2 Ac 0.30989 0.19010 0.75001 1.00000
  Ac3 Ac 0.24999 0.69011 0.80990 1.00000
  Ac4 Ac 0.75001 0.30989 0.19010 1.00000
  Ac5 Ac 0.69011 0.80990 0.24999 1.00000
  Ac6 Ac 0.80990 0.24999 0.69011 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.90603 0.60912 0.98355 1.00000
  Si2 Si 0.01645 0.09397 0.39088 1.00000
  Si3 Si 0.10912 0.40603 0.48355 1.00000
  Si4 Si 0.39088 0.01645 0.09397 1.00000
  Si5 Si 0.40603 0.48355 0.10912 1.00000
  Si6 Si 0.51645 0.89088 0.59397 1.00000
  Si7 Si 0.48355 0.10912 0.40603 1.00000
  Si8 Si 0.59397 0.51645 0.89088 1.00000
  Si9 Si 0.60912 0.98355 0.90603 1.00000
  Si10 Si 0.89088 0.59397 0.51645 1.00000
  Si11 Si 0.98355 0.90603 0.60912 1.00000
  Si12 Si 0.09397 0.39088 0.01645 1.00000
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