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La(PuCu3)2

Alexandria ALEX

Alex-ID: agm005609968 · Space group: P6/mmm (#191)

Basic Information

Formula
La(PuCu3)2
Alex-ID
agm005609968
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
171.64
ų
Cell a
3.4455
Å
Cell b
7.5842
Å
Cell c
7.5842
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PuCu3)2
La
1.00 · 11.1%
Pu
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-58.5729
eV
Raw total energy
-58.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
23.4479
Total magnetisation
11.5886
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

PuCu2 LaCu5 Pu

Computed at

2023-07-06 23:43:21.160359

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: agm005609968).

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 agm005609968
data_agm005609968
_cell_length_a     3.44552
_cell_length_b     7.58422
_cell_length_c     7.58421
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       171.63504
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.33333 0.66667 1.00000
  Pu2 Pu 1.00000 0.66667 0.33333 1.00000
  Cu1 Cu 0.50000 0.33645 0.33645 1.00000
  Cu2 Cu 0.50000 0.66355 0.66355 1.00000
  Cu3 Cu 0.50000 1.00000 0.66355 1.00000
  Cu4 Cu 0.50000 0.66355 1.00000 1.00000
  Cu5 Cu 0.50000 0.33645 1.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.33645 1.00000
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