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Pu4Ga(Si2Pt)2

Alexandria ALEX

Alex-ID: agm020136670 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Ga(Si2Pt)2
Alex-ID
agm020136670
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.51
ų
Cell a
8.0497
Å
Cell b
8.0497
Å
Cell c
6.7384
Å
α angle
77.17
°
β angle
77.17
°
γ angle
30.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ga(Si2Pt)2
Pu
4.00 · 36.4%
Ga
1.00 · 9.1%
Si
4.00 · 36.4%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.6425
eV/atom
Corrected total energy
-101.2926
eV
Raw total energy
-101.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
28.6948
Total magnetisation
21.4444
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Pu2Ga3Pt Pu2Si3Pt Pu2Si2Pt

Computed at

2024-11-09 00:36:20.855591

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: agm020136670).

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 agm020136670
data_agm020136670
_cell_length_a     8.04970
_cell_length_b     8.04970
_cell_length_c     6.73843
_cell_angle_alpha  77.16815
_cell_angle_beta   77.16815
_cell_angle_gamma  30.47695
_cell_volume       215.51081
_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 0.35422 0.35422 0.43793 1.00000
  Pu2 Pu 0.64578 0.64578 0.56207 1.00000
  Pu3 Pu 0.42305 0.42305 0.85539 1.00000
  Pu4 Pu 0.57695 0.57695 0.14461 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.06001 0.06001 0.84687 1.00000
  Si2 Si 0.93999 0.93999 0.15313 1.00000
  Si3 Si 0.20401 0.20401 0.23937 1.00000
  Si4 Si 0.79599 0.79599 0.76063 1.00000
  Pt1 Pt 0.21530 0.21530 0.86627 1.00000
  Pt2 Pt 0.78470 0.78470 0.13373 1.00000
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