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La5Pr8Pu

Alexandria ALEX

Alex-ID: agm006111249 · Space group: C2 (#5)

Basic Information

Formula
La5Pr8Pu
Alex-ID
agm006111249
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
507.94
ų
Cell a
8.9882
Å
Cell b
8.6668
Å
Cell c
8.9882
Å
α angle
112.37
°
β angle
121.10
°
γ angle
96.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr8Pu
La
5.00 · 35.7%
Pr
8.00 · 57.1%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.1900
eV/atom
Corrected total energy
-74.5809
eV
Raw total energy
-74.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.9336
Total magnetisation
-6.3802
μB

Additional Information

Prototype ID

AB5C8_128_spg5

Decomposition

La3Pr5 LaPr Pu

Computed at

2023-08-11 06:19:51.686052

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: agm006111249).

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 agm006111249
data_agm006111249
_cell_length_a     8.98825
_cell_length_b     8.66676
_cell_length_c     8.98825
_cell_angle_alpha  112.36598
_cell_angle_beta   121.09911
_cell_angle_gamma  96.94365
_cell_volume       507.94030
_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 0.90864 0.21886 0.04385 1.00000
  La2 La 0.08202 0.04101 0.33051 1.00000
  La3 La 0.82499 0.78114 0.68978 1.00000
  La4 La 0.53708 0.00000 0.53708 1.00000
  La5 La 0.28951 0.95899 0.04101 1.00000
  Pr1 Pr 0.99853 0.56583 0.95181 1.00000
  Pr2 Pr 0.09117 0.16262 0.75024 1.00000
  Pr3 Pr 0.74229 0.30639 0.36742 1.00000
  Pr4 Pr 0.56526 0.38368 0.86818 1.00000
  Pr5 Pr 0.48449 0.61632 0.18158 1.00000
  Pr6 Pr 0.58762 0.83738 0.92855 1.00000
  Pr7 Pr 0.38598 0.43417 0.43270 1.00000
  Pr8 Pr 0.06104 0.69361 0.43590 1.00000
  Pu1 Pu 0.19138 0.50000 0.69138 1.00000
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