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PuCuAu

Alexandria ALEX

Alex-ID: agm015344971 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuCuAu
Alex-ID
agm015344971
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
117.61
ų
Cell a
4.7340
Å
Cell b
4.7340
Å
Cell c
6.0596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCuAu
Pu
2.00 · 33.3%
Cu
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.2465
eV/atom
Corrected total energy
-45.0174
eV
Raw total energy
-45.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9741
Total magnetisation
11.6796
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

Cu PuAu

Computed at

2025-04-15 17:13:37

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: agm015344971).

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 agm015344971
data_agm015344971
_cell_length_a     4.73399
_cell_length_b     4.73399
_cell_length_c     6.05958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.60568
_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 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.75000 1.00000
  Cu2 Cu 0.66667 0.33333 0.25000 1.00000
  Au1 Au 0.66667 0.33333 0.75000 1.00000
  Au2 Au 0.33333 0.66667 0.25000 1.00000
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