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Pu4Si2Pt5

Alexandria ALEX

Alex-ID: agm005657302 · Space group: P2/m (#10)

Basic Information

Formula
Pu4Si2Pt5
Alex-ID
agm005657302
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
224.29
ų
Cell a
4.0997
Å
Cell b
6.6450
Å
Cell c
8.2519
Å
α angle
93.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Si2Pt5
Pu
4.00 · 36.4%
Si
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.7518
eV/atom
Corrected total energy
-106.8842
eV
Raw total energy
-106.8842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
43.0262
Total magnetisation
20.8845
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Pu2SiPt3 PuSiPt PuPt

Computed at

2023-06-22 14:33:59.198209

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: agm005657302).

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 agm005657302
data_agm005657302
_cell_length_a     4.09967
_cell_length_b     6.64496
_cell_length_c     8.25186
_cell_angle_alpha  93.84276
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.29301
_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 0.74899 0.59720 1.00000
  Pu2 Pu 0.50000 0.22354 0.88170 1.00000
  Pu3 Pu 0.50000 0.25101 0.40280 1.00000
  Pu4 Pu 0.50000 0.77646 0.11830 1.00000
  Si1 Si 0.00000 0.08543 0.63152 1.00000
  Si2 Si 0.00000 0.91457 0.36848 1.00000
  Pt1 Pt 0.00000 0.55270 0.33175 1.00000
  Pt2 Pt 0.00000 0.14071 0.14672 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.85929 0.85328 1.00000
  Pt5 Pt 0.00000 0.44730 0.66825 1.00000
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