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La7Dy4Pu

Alexandria ALEX

Alex-ID: agm006093301 · Space group: C2/m (#12)

Basic Information

Formula
La7Dy4Pu
Alex-ID
agm006093301
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.51
ų
Cell a
10.9925
Å
Cell b
10.9925
Å
Cell c
8.2156
Å
α angle
59.07
°
β angle
59.07
°
γ angle
28.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Dy4Pu
La
7.00 · 58.3%
Dy
4.00 · 33.3%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
0.2216
eV/atom
Corrected total energy
-64.5797
eV
Raw total energy
-64.5797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5079
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_225_spg12

Decomposition

La5Dy LaDy4 Pu

Computed at

2023-08-18 16:49:15.586875

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: agm006093301).

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 agm006093301
data_agm006093301
_cell_length_a     10.99250
_cell_length_b     10.99250
_cell_length_c     8.21558
_cell_angle_alpha  59.07160
_cell_angle_beta   59.07160
_cell_angle_gamma  28.73180
_cell_volume       404.51123
_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 0.13775 0.13775 0.91639 1.00000
  La2 La 0.86225 0.86225 0.08361 1.00000
  La3 La 0.95238 0.95238 0.36589 1.00000
  La4 La 0.04762 0.04762 0.63411 1.00000
  La5 La 0.68146 0.68146 0.54639 1.00000
  La6 La 0.50000 0.50000 0.00000 1.00000
  La7 La 0.31854 0.31854 0.45361 1.00000
  Dy1 Dy 0.40599 0.40599 0.73251 1.00000
  Dy2 Dy 0.59401 0.59401 0.26749 1.00000
  Dy3 Dy 0.22855 0.22855 0.17675 1.00000
  Dy4 Dy 0.77145 0.77145 0.82325 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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