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Pu2Pt2Au

Alexandria ALEX

Alex-ID: agm045550734 · Space group: C2/c (#15)

Basic Information

Formula
Pu2Pt2Au
Alex-ID
agm045550734
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.64
ų
Cell a
5.6468
Å
Cell b
5.6468
Å
Cell c
8.1825
Å
α angle
75.35
°
β angle
104.65
°
γ angle
120.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Pt2Au
Pu
4.00 · 40.0%
Pt
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.6673
eV/atom
Corrected total energy
-94.9079
eV
Raw total energy
-94.9079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
38.8945
Total magnetisation
21.9290
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

PuPt PuAu2 PuPt2

Computed at

2025-02-06 10:33:58

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: agm045550734).

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 agm045550734
data_agm045550734
_cell_length_a     5.64680
_cell_length_b     5.64680
_cell_length_c     8.18247
_cell_angle_alpha  75.34868
_cell_angle_beta   104.65132
_cell_angle_gamma  120.69629
_cell_volume       214.63924
_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 0.50798 0.19995 0.65171 1.00000
  Pu2 Pu 0.19995 0.50798 0.84829 1.00000
  Pu3 Pu 0.49202 0.80005 0.34829 1.00000
  Pu4 Pu 0.80005 0.49202 0.15171 1.00000
  Pt1 Pt 0.26199 0.99931 0.99565 1.00000
  Pt2 Pt 0.99931 0.26199 0.50435 1.00000
  Pt3 Pt 0.73801 0.00069 0.00435 1.00000
  Pt4 Pt 0.00069 0.73801 0.49565 1.00000
  Au1 Au 0.77955 0.77955 0.75000 1.00000
  Au2 Au 0.22045 0.22045 0.25000 1.00000
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