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LaPuCl5

Alexandria ALEX

Alex-ID: agm013212464 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPuCl5
Alex-ID
agm013212464
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
391.54
ų
Cell a
7.3315
Å
Cell b
4.1582
Å
Cell c
12.8461
Å
α angle
90.00
°
β angle
91.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuCl5
La
2.00 · 14.3%
Pu
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-2.5399
eV/atom
Corrected total energy
-86.6153
eV
Raw total energy
-86.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
18.8254
Total magnetisation
12.1958
μB

Additional Information

Prototype ID

ABC5_50_spg11

Decomposition

Pu2Cl5 Pu LaCl3

Computed at

2025-01-30 07:13:17

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: agm013212464).

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 agm013212464
data_agm013212464
_cell_length_a     7.33154
_cell_length_b     4.15817
_cell_length_c     12.84607
_cell_angle_alpha  90.00000
_cell_angle_beta   91.19945
_cell_angle_gamma  90.00000
_cell_volume       391.53751
_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 0.55425 0.75000 0.33341 1.00000
  La2 La 0.44575 0.25000 0.66659 1.00000
  Pu1 Pu 0.93976 0.25000 0.15221 1.00000
  Pu2 Pu 0.06024 0.75000 0.84779 1.00000
  Cl1 Cl 0.54656 0.25000 0.17570 1.00000
  Cl2 Cl 0.65059 0.75000 0.56438 1.00000
  Cl3 Cl 0.81136 0.75000 0.02044 1.00000
  Cl4 Cl 0.83245 0.25000 0.36859 1.00000
  Cl5 Cl 0.82912 0.25000 0.76823 1.00000
  Cl6 Cl 0.17088 0.75000 0.23177 1.00000
  Cl7 Cl 0.16755 0.75000 0.63141 1.00000
  Cl8 Cl 0.18864 0.25000 0.97956 1.00000
  Cl9 Cl 0.34941 0.25000 0.43562 1.00000
  Cl10 Cl 0.45344 0.75000 0.82430 1.00000
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