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Pu(PaPt)4

Alexandria ALEX

Alex-ID: agm003595348 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Pu(PaPt)4
Alex-ID
agm003595348
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
413.43
ų
Cell a
8.1725
Å
Cell b
8.1725
Å
Cell c
6.1901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PaPt)4
Pu
2.00 · 11.1%
Pa
8.00 · 44.4%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-0.6228
eV/atom
Corrected total energy
-164.5676
eV
Raw total energy
-164.5676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.7219
Total magnetisation
5.1532
μB

Additional Information

Prototype ID

AB4C4_221_spg137

Decomposition

Pu(Pa2Pt)3 PaPt PuPaPt2

Computed at

2022-04-05 23:47:35.176793

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: agm003595348).

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 agm003595348
data_agm003595348
_cell_length_a     8.17248
_cell_length_b     8.17248
_cell_length_c     6.19012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.43455
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.22814 0.50000 0.67084 1.00000
  Pa2 Pa 0.77186 0.50000 0.67084 1.00000
  Pa3 Pa 0.50000 0.77186 0.32916 1.00000
  Pa4 Pa 0.50000 0.22814 0.32916 1.00000
  Pa5 Pa 0.00000 0.72814 0.17084 1.00000
  Pa6 Pa 0.00000 0.27186 0.17084 1.00000
  Pa7 Pa 0.27186 0.00000 0.82916 1.00000
  Pa8 Pa 0.72814 0.00000 0.82916 1.00000
  Pt1 Pt 0.50000 0.74197 0.85776 1.00000
  Pt2 Pt 0.50000 0.25803 0.85776 1.00000
  Pt3 Pt 0.74197 0.50000 0.14224 1.00000
  Pt4 Pt 0.25803 0.50000 0.14224 1.00000
  Pt5 Pt 0.24197 0.00000 0.35776 1.00000
  Pt6 Pt 0.75803 0.00000 0.35776 1.00000
  Pt7 Pt 0.00000 0.24197 0.64224 1.00000
  Pt8 Pt 0.00000 0.75803 0.64224 1.00000
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