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La6Y2Pu

Alexandria ALEX

Alex-ID: agm005679509 · Space group: P-1 (#2)

Basic Information

Formula
La6Y2Pu
Alex-ID
agm005679509
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
623.41
ų
Cell a
9.2898
Å
Cell b
8.5981
Å
Cell c
8.9317
Å
α angle
61.33
°
β angle
86.26
°
γ angle
85.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Y2Pu
La
12.00 · 66.7%
Y
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
0.1285
eV/atom
Corrected total energy
-111.3329
eV
Raw total energy
-111.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
31.7495
Total magnetisation
-12.0731
μB

Additional Information

Prototype ID

AB2C6_2015_spg15

Decomposition

La7Y LaY2 Pu

Computed at

2023-07-11 09:50:41.919919

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: agm005679509).

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 agm005679509
data_agm005679509
_cell_length_a     9.28982
_cell_length_b     8.59809
_cell_length_c     8.93168
_cell_angle_alpha  61.33389
_cell_angle_beta   86.26036
_cell_angle_gamma  85.05308
_cell_volume       623.40774
_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 0.65097 0.53772 0.63609 1.00000
  La2 La 0.84747 0.30009 0.46635 1.00000
  La3 La 0.34903 0.46228 0.36391 1.00000
  La4 La 0.15253 0.69991 0.53365 1.00000
  La5 La 0.86441 0.93613 0.28701 1.00000
  La6 La 0.61062 0.76684 0.09780 1.00000
  La7 La 0.13559 0.06387 0.71299 1.00000
  La8 La 0.38938 0.23316 0.90220 1.00000
  La9 La 0.00048 0.64195 0.11401 1.00000
  La10 La 0.47515 0.92614 0.35949 1.00000
  La11 La 0.99952 0.35805 0.88599 1.00000
  La12 La 0.52485 0.07386 0.64051 1.00000
  Y1 Y 0.33934 0.64613 0.90064 1.00000
  Y2 Y 0.16647 0.18539 0.27022 1.00000
  Y3 Y 0.66066 0.35387 0.09936 1.00000
  Y4 Y 0.83353 0.81461 0.72978 1.00000
  Pu1 Pu 0.21865 0.89995 0.11277 1.00000
  Pu2 Pu 0.78135 0.10005 0.88723 1.00000
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