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PuAl5Pt2

Alexandria ALEX

Alex-ID: agm002249237 · Space group: Immm (#71)

Basic Information

Formula
PuAl5Pt2
Alex-ID
agm002249237
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.14
ų
Cell a
4.0578
Å
Cell b
6.4723
Å
Cell c
6.4723
Å
α angle
68.40
°
β angle
71.64
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl5Pt2
Al
5.00 · 62.5%
Pt
2.00 · 25.0%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.7318
eV/atom
Corrected total energy
-51.0901
eV
Raw total energy
-51.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.5341
Total magnetisation
5.3747
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Pu4(Al8Pt3)3 PuAlPt

Computed at

2018-09-16 21:23:55

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: agm002249237).

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 agm002249237
data_agm002249237
_cell_length_a     4.05778
_cell_length_b     6.47229
_cell_length_c     6.47229
_cell_angle_alpha  68.40060
_cell_angle_beta   71.64462
_cell_angle_gamma  71.64462
_cell_volume       146.14180
_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
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.64781 0.54314 0.16085 1.00000
  Al3 Al 0.35219 0.45686 0.83915 1.00000
  Al4 Al 0.35219 0.83915 0.45686 1.00000
  Al5 Al 0.64781 0.16085 0.54314 1.00000
  Pt1 Pt 0.75692 0.74374 0.74374 1.00000
  Pt2 Pt 0.24308 0.25626 0.25626 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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