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Li(PuHg3)2

Alexandria ALEX

Alex-ID: agm003490657 · Space group: P-62m (#189)

Basic Information

Formula
Li(PuHg3)2
Alex-ID
agm003490657
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
219.30
ų
Cell a
3.2018
Å
Cell b
8.8932
Å
Cell c
8.8932
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PuHg3)2
Li
1.00 · 11.1%
Pu
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-33.2395
eV
Raw total energy
-33.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7755
Total magnetisation
12.4001
μB

Additional Information

Prototype ID

AB2C6_95_spg189

Decomposition

PuHg2 Hg LiHg

Computed at

2022-02-28 11:41:06.696530

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: agm003490657).

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 agm003490657
data_agm003490657
_cell_length_a     3.20179
_cell_length_b     8.89323
_cell_length_c     8.89323
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.30182
_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 0.50000 0.33333 0.66667 1.00000
  Pu2 Pu 0.50000 0.66667 0.33333 1.00000
  Hg1 Hg 0.50000 0.00000 0.72151 1.00000
  Hg2 Hg 0.50000 0.72151 0.00000 1.00000
  Hg3 Hg 0.50000 0.27849 0.27849 1.00000
  Hg4 Hg 0.00000 0.64468 0.64468 1.00000
  Hg5 Hg 0.00000 0.35532 0.00000 1.00000
  Hg6 Hg 0.00000 0.00000 0.35532 1.00000
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