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Li2PuPd2Pb

Alexandria ALEX

Alex-ID: agm004745656 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2PuPd2Pb
Alex-ID
agm004745656
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
115.12
ų
Cell a
4.4806
Å
Cell b
4.4806
Å
Cell c
6.6216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PuPd2Pb
Li
2.00 · 33.3%
Pu
1.00 · 16.7%
Pd
2.00 · 33.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.3133
eV/atom
Corrected total energy
-34.1331
eV
Raw total energy
-34.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0105
Total magnetisation
5.6828
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

LiPu2Pd3 Li2PdPb Pu2Pd2Pb Li8Pb3

Computed at

2022-07-12 01:13:31.934859

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: agm004745656).

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 agm004745656
data_agm004745656
_cell_length_a     4.48058
_cell_length_b     4.48058
_cell_length_c     6.62159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.12301
_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 0.33333 0.66667 0.66740 1.00000
  Li2 Li 0.66667 0.33333 0.33260 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33333 0.66667 0.23987 1.00000
  Pd2 Pd 0.66667 0.33333 0.76013 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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