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Ac(PuSi3)2

Alexandria ALEX

Alex-ID: agm005598569 · Space group: P6/mmm (#191)

Basic Information

Formula
Ac(PuSi3)2
Alex-ID
agm005598569
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.18
ų
Cell a
4.1690
Å
Cell b
7.1230
Å
Cell c
7.1230
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PuSi3)2
Ac
1.00 · 11.1%
Pu
2.00 · 22.2%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-69.1520
eV
Raw total energy
-69.1520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9614
Total magnetisation
-10.7604
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

PuSi2 AcSi2

Computed at

2023-07-09 13:41:23.753689

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: agm005598569).

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 agm005598569
data_agm005598569
_cell_length_a     4.16904
_cell_length_b     7.12296
_cell_length_c     7.12295
_cell_angle_alpha  119.99998
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00002
_cell_volume       183.18357
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.33333 0.66667 1.00000
  Pu2 Pu 1.00000 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.33847 0.33847 1.00000
  Si2 Si 0.50000 0.66153 0.66153 1.00000
  Si3 Si 0.50000 0.00000 0.66153 1.00000
  Si4 Si 0.50000 0.66153 1.00000 1.00000
  Si5 Si 0.50000 0.33847 0.00000 1.00000
  Si6 Si 0.50000 1.00000 0.33847 1.00000
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