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LaPu3Ni8

Alexandria ALEX

Alex-ID: agm005985652 · Space group: P3m1 (#156)

Basic Information

Formula
LaPu3Ni8
Alex-ID
agm005985652
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
186.54
ų
Cell a
5.0641
Å
Cell b
5.0641
Å
Cell c
8.3993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu3Ni8
La
1.00 · 8.3%
Pu
3.00 · 25.0%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-97.1653
eV
Raw total energy
-97.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
33.5162
Total magnetisation
15.7403
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

La3Ni4 PuNi2 LaNi5

Computed at

2023-09-08 14:53:06.596461

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: agm005985652).

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 agm005985652
data_agm005985652
_cell_length_a     5.06414
_cell_length_b     5.06410
_cell_length_c     8.39933
_cell_angle_alpha  90.00091
_cell_angle_beta   90.00001
_cell_angle_gamma  120.00026
_cell_volume       186.54429
_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 0.00000 0.00000 0.57000 1.00000
  Pu1 Pu 0.66667 0.33333 0.42328 1.00000
  Pu2 Pu 0.66665 0.33331 0.05736 1.00000
  Pu3 Pu 0.99999 0.99998 0.95003 1.00000
  Ni1 Ni 0.33333 0.66667 0.49803 1.00000
  Ni2 Ni 0.33335 0.66670 0.99810 1.00000
  Ni3 Ni 0.49943 0.99887 0.75446 1.00000
  Ni4 Ni 0.49943 0.50057 0.75446 1.00000
  Ni5 Ni 0.00114 0.50057 0.75446 1.00000
  Ni6 Ni 0.16913 0.33825 0.24662 1.00000
  Ni7 Ni 0.16912 0.83088 0.24663 1.00000
  Ni8 Ni 0.66175 0.83088 0.24663 1.00000
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