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La3Pu5B

Alexandria ALEX

Alex-ID: agm072259727 · Space group: P1 (#1)

Basic Information

Formula
La3Pu5B
Alex-ID
agm072259727
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.14
ų
Cell a
6.3649
Å
Cell b
6.1135
Å
Cell c
7.6643
Å
α angle
62.72
°
β angle
54.03
°
γ angle
69.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pu5B
La
3.00 · 33.3%
Pu
5.00 · 55.6%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
0.1348
eV/atom
Corrected total energy
-91.9062
eV
Raw total energy
-91.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
15.2726
Total magnetisation
-0.2324
μB

Additional Information

Prototype ID

AB3C5_1245_spg8

Decomposition

La Pu LaB4

Computed at

2024-09-24 04:20:24.058965

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: agm072259727).

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 agm072259727
data_agm072259727
_cell_length_a     6.36486
_cell_length_b     6.11348
_cell_length_c     7.66433
_cell_angle_alpha  62.71729
_cell_angle_beta   54.02902
_cell_angle_gamma  69.47814
_cell_volume       213.13638
_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 0.52859 0.61811 0.49792 1.00000
  La2 La 0.92356 0.94909 0.45390 1.00000
  La3 La 0.92090 0.52697 0.99186 1.00000
  Pu1 Pu 0.53794 0.13625 0.96144 1.00000
  Pu2 Pu 0.06972 0.20856 0.66484 1.00000
  Pu3 Pu 0.26097 0.62599 0.11735 1.00000
  Pu4 Pu 0.44073 0.22834 0.28477 1.00000
  Pu5 Pu 0.36590 0.02784 0.81103 1.00000
  B1 B 0.87981 0.98598 0.09822 1.00000
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