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PuCd2Au3

Alexandria ALEX

Alex-ID: agm020360259 · Space group: Cmcm (#63)

Basic Information

Formula
PuCd2Au3
Alex-ID
agm020360259
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
279.24
ų
Cell a
7.2465
Å
Cell b
7.2465
Å
Cell c
5.7509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd2Au3
Pu
2.00 · 16.7%
Cd
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.2415
eV/atom
Corrected total energy
-54.9199
eV
Raw total energy
-54.9199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
33.9884
Total magnetisation
11.1968
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Pu(CdAu2)2 Pu2CdAu3 Cd3Au

Computed at

2025-04-13 13:57:44

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: agm020360259).

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 agm020360259
data_agm020360259
_cell_length_a     7.24648
_cell_length_b     7.24648
_cell_length_c     5.75093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.38227
_cell_volume       279.23919
_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 0.68646 0.68646 0.25000 1.00000
  Pu2 Pu 0.31354 0.31354 0.75000 1.00000
  Cd1 Cd 0.20371 0.79629 0.00000 1.00000
  Cd2 Cd 0.20371 0.79629 0.50000 1.00000
  Cd3 Cd 0.79629 0.20371 0.50000 1.00000
  Cd4 Cd 0.79629 0.20371 0.00000 1.00000
  Au1 Au 0.52333 0.76709 0.75000 1.00000
  Au2 Au 0.76709 0.52333 0.75000 1.00000
  Au3 Au 0.47667 0.23291 0.25000 1.00000
  Au4 Au 0.94151 0.94151 0.75000 1.00000
  Au5 Au 0.05849 0.05849 0.25000 1.00000
  Au6 Au 0.23291 0.47667 0.25000 1.00000
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