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Li(PuGe)5

Alexandria ALEX

Alex-ID: agm003672501 · Space group: Immm (#71)

Basic Information

Formula
Li(PuGe)5
Alex-ID
agm003672501
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.36
ų
Cell a
5.3394
Å
Cell b
8.5519
Å
Cell c
6.1298
Å
α angle
110.95
°
β angle
90.00
°
γ angle
108.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PuGe)5
Li
1.00 · 9.1%
Pu
5.00 · 45.5%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-99.2676
eV
Raw total energy
-99.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
32.7413
Total magnetisation
27.8343
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

LiPuGe2 LiPu4Ge3 Pu3Ge5

Computed at

2022-04-09 19:29:54.599167

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: agm003672501).

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 agm003672501
data_agm003672501
_cell_length_a     5.33939
_cell_length_b     8.55187
_cell_length_c     6.12978
_cell_angle_alpha  110.94616
_cell_angle_beta   90.00000
_cell_angle_gamma  108.19046
_cell_volume       246.36390
_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
  Pu1 Pu 0.68799 0.37599 0.18807 1.00000
  Pu2 Pu 0.64242 0.28484 0.64281 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.35758 0.71516 0.35719 1.00000
  Pu5 Pu 0.31201 0.62401 0.81193 1.00000
  Ge1 Ge 0.84093 0.68187 0.05505 1.00000
  Ge2 Ge 0.84073 0.68147 0.62655 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.15927 0.31853 0.37345 1.00000
  Ge5 Ge 0.15907 0.31813 0.94495 1.00000
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