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La6Pr2Pu

Alexandria ALEX

Alex-ID: agm005683527 · Space group: Ibam (#72)

Basic Information

Formula
La6Pr2Pu
Alex-ID
agm005683527
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
634.01
ų
Cell a
6.7687
Å
Cell b
11.3961
Å
Cell c
11.3961
Å
α angle
49.76
°
β angle
72.72
°
γ angle
72.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr2Pu
La
12.00 · 66.7%
Pr
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
0.0911
eV/atom
Corrected total energy
-105.2892
eV
Raw total energy
-105.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
33.2683
Total magnetisation
12.2345
μB

Additional Information

Prototype ID

AB2C6_2762_spg72

Decomposition

La2Pr La5Pr Pu

Computed at

2023-07-08 15:35:12.094465

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: agm005683527).

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 agm005683527
data_agm005683527
_cell_length_a     6.76870
_cell_length_b     11.39610
_cell_length_c     11.39612
_cell_angle_alpha  49.75945
_cell_angle_beta   72.71556
_cell_angle_gamma  72.71550
_cell_volume       634.01254
_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 0.58505 0.66476 0.66494 1.00000
  La2 La 0.91495 0.33506 0.33524 1.00000
  La3 La 0.41495 0.33524 0.33506 1.00000
  La4 La 0.08505 0.66494 0.66476 1.00000
  La5 La 0.86584 0.97223 0.29636 1.00000
  La6 La 0.63416 0.70364 0.02777 1.00000
  La7 La 0.13416 0.02777 0.70364 1.00000
  La8 La 0.36584 0.29636 0.97223 1.00000
  La9 La 0.02889 0.66253 0.27967 1.00000
  La10 La 0.47111 0.72033 0.33747 1.00000
  La11 La 0.97111 0.33747 0.72033 1.00000
  La12 La 0.52889 0.27967 0.66253 1.00000
  Pr1 Pr 0.19839 0.62364 0.97942 1.00000
  Pr2 Pr 0.30161 0.02058 0.37635 1.00000
  Pr3 Pr 0.80161 0.37636 0.02058 1.00000
  Pr4 Pr 0.69839 0.97942 0.62365 1.00000
  Pu1 Pu 0.25000 0.99994 0.00006 1.00000
  Pu2 Pu 0.75000 0.00006 0.99994 1.00000
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