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Ac3PuSi4

Alexandria ALEX

Alex-ID: agm003550176 · Space group: Immm (#71)

Basic Information

Formula
Ac3PuSi4
Alex-ID
agm003550176
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.87
ų
Cell a
4.6213
Å
Cell b
6.4475
Å
Cell c
9.1253
Å
α angle
110.69
°
β angle
104.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PuSi4
Ac
3.00 · 37.5%
Pu
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.3794
eV/atom
Corrected total energy
-51.3842
eV
Raw total energy
-51.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.3598
Total magnetisation
6.2111
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PuSi AcSi

Computed at

2022-03-23 02:38:01.598446

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: agm003550176).

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 agm003550176
data_agm003550176
_cell_length_a     4.62132
_cell_length_b     6.44750
_cell_length_c     9.12535
_cell_angle_alpha  110.68847
_cell_angle_beta   104.66773
_cell_angle_gamma  90.00000
_cell_volume       244.87018
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.18967 0.18969 0.37935 1.00000
  Ac3 Ac 0.81033 0.81031 0.62065 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37483 0.55819 0.74966 1.00000
  Si2 Si 0.62517 0.44181 0.25034 1.00000
  Si3 Si 0.62521 0.80864 0.25042 1.00000
  Si4 Si 0.37479 0.19136 0.74958 1.00000
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