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Pu4Pa3Pt8

Alexandria ALEX

Alex-ID: agm005698227 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Pa3Pt8
Alex-ID
agm005698227
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.73
ų
Cell a
5.6654
Å
Cell b
8.1931
Å
Cell c
8.1932
Å
α angle
81.66
°
β angle
67.53
°
γ angle
67.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Pa3Pt8
Pu
4.00 · 26.7%
Pa
3.00 · 20.0%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2956
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-143.6098
eV
Raw total energy
-143.6098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
33.1813
Total magnetisation
-25.1876
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

PuPaPt2 PaPt2 PuPt

Computed at

2023-06-29 20:15:12.568549

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: agm005698227).

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 agm005698227
data_agm005698227
_cell_length_a     5.66537
_cell_length_b     8.19314
_cell_length_c     8.19317
_cell_angle_alpha  81.66208
_cell_angle_beta   67.52615
_cell_angle_gamma  67.52699
_cell_volume       324.73394
_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 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.76750 0.70726 0.70726 1.00000
  Pt2 Pt 0.00000 0.29538 0.70462 1.00000
  Pt3 Pt 0.22087 0.74751 0.74751 1.00000
  Pt4 Pt 0.50000 0.25329 0.74671 1.00000
  Pt5 Pt 0.50000 0.74671 0.25329 1.00000
  Pt6 Pt 0.77913 0.25249 0.25249 1.00000
  Pt7 Pt 1.00000 0.70462 0.29538 1.00000
  Pt8 Pt 0.23250 0.29274 0.29274 1.00000
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