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Pu5Zn2Pt5

Alexandria ALEX

Alex-ID: agm005660138 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Zn2Pt5
Alex-ID
agm005660138
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.91
ų
Cell a
7.2157
Å
Cell b
7.2157
Å
Cell c
8.5709
Å
α angle
54.61
°
β angle
54.61
°
γ angle
39.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Zn2Pt5
Pu
5.00 · 41.7%
Zn
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.4408
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-107.9248
eV
Raw total energy
-107.9248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
28.7887
Total magnetisation
5.4173
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PuZnPt PuPt

Computed at

2023-06-22 06:06:12.570138

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: agm005660138).

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 agm005660138
data_agm005660138
_cell_length_a     7.21571
_cell_length_b     7.21571
_cell_length_c     8.57088
_cell_angle_alpha  54.60916
_cell_angle_beta   54.60916
_cell_angle_gamma  39.53807
_cell_volume       223.91311
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.57591 0.57591 0.07396 1.00000
  Pu3 Pu 0.64539 0.64539 0.73914 1.00000
  Pu4 Pu 0.35461 0.35461 0.26086 1.00000
  Pu5 Pu 0.42409 0.42409 0.92604 1.00000
  Zn1 Zn 0.14424 0.14424 0.23457 1.00000
  Zn2 Zn 0.85576 0.85576 0.76543 1.00000
  Pt1 Pt 0.09588 0.09588 0.59891 1.00000
  Pt2 Pt 0.75141 0.75141 0.15946 1.00000
  Pt3 Pt 0.24859 0.24859 0.84054 1.00000
  Pt4 Pt 0.90412 0.90412 0.40109 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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