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PuAl8SiPt4

Alexandria ALEX

Alex-ID: agm018340657 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PuAl8SiPt4
Alex-ID
agm018340657
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
499.21
ų
Cell a
14.8521
Å
Cell b
14.8521
Å
Cell c
14.8521
Å
α angle
157.01
°
β angle
157.01
°
γ angle
32.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl8SiPt4
Pu
2.00 · 7.1%
Al
16.00 · 57.1%
Si
2.00 · 7.1%
Pt
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8402
eV/atom
Corrected total energy
-171.6681
eV
Raw total energy
-171.6681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
31.3606
Total magnetisation
10.7316
μB

Additional Information

Prototype ID

ABC4D8_20_spg139

Decomposition

PuAl8SiPt4

Computed at

2024-09-14 10:58:39.190849

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: agm018340657).

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 agm018340657
data_agm018340657
_cell_length_a     14.85214
_cell_length_b     14.85214
_cell_length_c     14.85214
_cell_angle_alpha  157.01322
_cell_angle_beta   157.01322
_cell_angle_gamma  32.73401
_cell_volume       499.20536
_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 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.09311 0.59386 0.00000 1.00000
  Al2 Al 0.90689 0.40614 0.00000 1.00000
  Al3 Al 0.59386 0.09311 0.00000 1.00000
  Al4 Al 0.09311 0.09311 0.49925 1.00000
  Al5 Al 0.40614 0.40614 0.49925 1.00000
  Al6 Al 0.40614 0.90689 0.00000 1.00000
  Al7 Al 0.90689 0.90689 0.50075 1.00000
  Al8 Al 0.59386 0.59386 0.50075 1.00000
  Al9 Al 0.19923 0.69568 0.00000 1.00000
  Al10 Al 0.80077 0.30432 0.00000 1.00000
  Al11 Al 0.69568 0.19923 0.00000 1.00000
  Al12 Al 0.19923 0.19923 0.50355 1.00000
  Al13 Al 0.30432 0.30432 0.50355 1.00000
  Al14 Al 0.30432 0.80077 0.00000 1.00000
  Al15 Al 0.80077 0.80077 0.49645 1.00000
  Al16 Al 0.69568 0.69568 0.49645 1.00000
  Si1 Si 0.71078 0.71078 0.00000 1.00000
  Si2 Si 0.28922 0.28922 0.00000 1.00000
  Pt1 Pt 0.79383 0.79383 0.00000 1.00000
  Pt2 Pt 0.20617 0.20617 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.39438 0.89438 0.50000 1.00000
  Pt5 Pt 0.60562 0.10562 0.50000 1.00000
  Pt6 Pt 0.89438 0.39438 0.50000 1.00000
  Pt7 Pt 0.10562 0.60562 0.50000 1.00000
  Pt8 Pt 0.50000 0.50000 0.00000 1.00000
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