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Pu4Ga5Si2

Alexandria ALEX

Alex-ID: agm005657535 · Space group: P2/m (#10)

Basic Information

Formula
Pu4Ga5Si2
Alex-ID
agm005657535
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.95
ų
Cell a
4.4058
Å
Cell b
6.6970
Å
Cell c
8.0135
Å
α angle
93.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ga5Si2
Pu
4.00 · 36.4%
Ga
5.00 · 45.5%
Si
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.3069
eV/atom
Corrected total energy
-86.6966
eV
Raw total energy
-86.6966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
32.1301
Total magnetisation
22.3467
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

PuGa2 Pu3Si4

Computed at

2023-06-22 15:27:59.281550

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: agm005657535).

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 agm005657535
data_agm005657535
_cell_length_a     4.40576
_cell_length_b     6.69701
_cell_length_c     8.01346
_cell_angle_alpha  93.68912
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.95057
_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 0.50000 0.76595 0.58571 1.00000
  Pu2 Pu 0.50000 0.20577 0.86260 1.00000
  Pu3 Pu 0.50000 0.23405 0.41429 1.00000
  Pu4 Pu 0.50000 0.79423 0.13740 1.00000
  Ga1 Ga 0.00000 0.54078 0.33366 1.00000
  Ga2 Ga 0.00000 0.14453 0.12848 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.85547 0.87152 1.00000
  Ga5 Ga 0.00000 0.45922 0.66634 1.00000
  Si1 Si 0.00000 0.07945 0.63423 1.00000
  Si2 Si 0.00000 0.92055 0.36577 1.00000
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