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LiPuSi

Alexandria ALEX

Alex-ID: agm005677326 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiPuSi
Alex-ID
agm005677326
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
109.09
ų
Cell a
5.1108
Å
Cell b
5.3579
Å
Cell c
5.3579
Å
α angle
64.08
°
β angle
61.51
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuSi
Li
2.00 · 33.3%
Pu
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-44.9366
eV
Raw total energy
-44.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
11.0276
Total magnetisation
11.6267
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Li13Si4 LiPu4Si3 Pu3Si4

Computed at

2023-06-17 18:51:39.726256

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: agm005677326).

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 agm005677326
data_agm005677326
_cell_length_a     5.11075
_cell_length_b     5.35794
_cell_length_c     5.35794
_cell_angle_alpha  64.08050
_cell_angle_beta   61.51473
_cell_angle_gamma  61.51473
_cell_volume       109.09082
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.85751 0.39249 0.39249 1.00000
  Pu2 Pu 0.14249 0.60751 0.60751 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
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