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Pu5Cu2Pt5

Alexandria ALEX

Alex-ID: agm005660099 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Cu2Pt5
Alex-ID
agm005660099
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.54
ų
Cell a
4.1376
Å
Cell b
7.7368
Å
Cell c
8.5308
Å
α angle
82.16
°
β angle
75.97
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Cu2Pt5
Pu
5.00 · 41.7%
Cu
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-117.0546
eV
Raw total energy
-117.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
52.9219
Total magnetisation
27.0034
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Cu PuPt

Computed at

2023-06-19 07:18:11.434789

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: agm005660099).

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 agm005660099
data_agm005660099
_cell_length_a     4.13763
_cell_length_b     7.73682
_cell_length_c     8.53080
_cell_angle_alpha  82.16339
_cell_angle_beta   75.96515
_cell_angle_gamma  74.49046
_cell_volume       254.54165
_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 0.40021 0.28585 0.91373 1.00000
  Pu3 Pu 0.30915 0.06144 0.32025 1.00000
  Pu4 Pu 0.69085 0.93856 0.67975 1.00000
  Pu5 Pu 0.59979 0.71415 0.08627 1.00000
  Cu1 Cu 0.85758 0.52815 0.75670 1.00000
  Cu2 Cu 0.14242 0.47185 0.24330 1.00000
  Pt1 Pt 0.92788 0.77709 0.36715 1.00000
  Pt2 Pt 0.23636 0.69704 0.83023 1.00000
  Pt3 Pt 0.76364 0.30296 0.16977 1.00000
  Pt4 Pt 0.07212 0.22291 0.63285 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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