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Pu3Al8Pt3

Alexandria ALEX

Alex-ID: agm005686003 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Al8Pt3
Alex-ID
agm005686003
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.72
ų
Cell a
4.4789
Å
Cell b
8.1793
Å
Cell c
8.1940
Å
α angle
66.27
°
β angle
74.14
°
γ angle
74.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Al8Pt3
Pu
3.00 · 21.4%
Al
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.6609
eV/atom
Corrected total energy
-100.4762
eV
Raw total energy
-100.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
29.7169
Total magnetisation
-5.5869
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pu2Al3Pt Pu2(Al3Pt)3 PuAlPt

Computed at

2023-06-29 09:42:35.322584

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: agm005686003).

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 agm005686003
data_agm005686003
_cell_length_a     4.47887
_cell_length_b     8.17933
_cell_length_c     8.19398
_cell_angle_alpha  66.26844
_cell_angle_beta   74.13913
_cell_angle_gamma  74.10998
_cell_volume       259.72148
_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 0.28115 0.73869 0.69900 1.00000
  Pu2 Pu 0.71885 0.26131 0.30100 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13406 0.15830 0.57359 1.00000
  Al2 Al 0.86594 0.84170 0.42641 1.00000
  Al3 Al 0.84790 0.44487 0.85933 1.00000
  Al4 Al 0.15210 0.55513 0.14067 1.00000
  Al5 Al 0.50761 0.65353 0.33126 1.00000
  Al6 Al 0.49239 0.34647 0.66874 1.00000
  Al7 Al 0.34958 0.01512 0.28571 1.00000
  Al8 Al 0.65042 0.98488 0.71429 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.65000 0.70369 0.99632 1.00000
  Pt3 Pt 0.35000 0.29631 0.00368 1.00000
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