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Li2PuGa6

Alexandria ALEX

Alex-ID: agm005613232 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Li2PuGa6
Alex-ID
agm005613232
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
163.11
ų
Cell a
2.9147
Å
Cell b
8.0385
Å
Cell c
8.0385
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PuGa6
Li
2.00 · 22.2%
Pu
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.2741
eV/atom
Corrected total energy
-38.8024
eV
Raw total energy
-38.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.2426
Total magnetisation
5.4060
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

Li2Ga3 PuGa3

Computed at

2023-07-08 12:04:43.941231

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: agm005613232).

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 agm005613232
data_agm005613232
_cell_length_a     2.91469
_cell_length_b     8.03850
_cell_length_c     8.03853
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99997
_cell_volume       163.10791
_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 0.33333 0.66667 1.00000
  Li2 Li 1.00000 0.66667 0.33333 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
  Ga1 Ga 0.50000 0.34246 0.34246 1.00000
  Ga2 Ga 0.50000 0.65754 0.65754 1.00000
  Ga3 Ga 0.50000 1.00000 0.65754 1.00000
  Ga4 Ga 0.50000 0.65754 1.00000 1.00000
  Ga5 Ga 0.50000 0.34246 1.00000 1.00000
  Ga6 Ga 0.50000 0.00000 0.34246 1.00000
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