Navigation

HEAS Data Platform · Materials Science Database

Li2Pu(HgO2)3

Alexandria ALEX

Alex-ID: agm004625152 · Space group: C2/m (#12)

Basic Information

Formula
Li2Pu(HgO2)3
Alex-ID
agm004625152
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.49
ų
Cell a
5.5362
Å
Cell b
5.5362
Å
Cell c
6.8623
Å
α angle
98.40
°
β angle
98.40
°
γ angle
118.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu(HgO2)3
Li
2.00 · 16.7%
Pu
1.00 · 8.3%
Hg
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-1.6948
eV/atom
Corrected total energy
-69.3290
eV
Raw total energy
-65.1152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
5.2385
Total magnetisation
0.8291
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li2PuO4 Hg HgO

Computed at

2022-06-27 17:53:44.901668

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: agm004625152).

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 agm004625152
data_agm004625152
_cell_length_a     5.53622
_cell_length_b     5.53622
_cell_length_c     6.86226
_cell_angle_alpha  98.39602
_cell_angle_beta   98.39602
_cell_angle_gamma  118.83815
_cell_volume       176.49162
_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 0.31091 0.68909 0.00000 1.00000
  Li2 Li 0.68909 0.31091 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.18967 0.81033 0.50000 1.00000
  Hg2 Hg 0.81033 0.18967 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.91084 0.62010 0.87295 1.00000
  O2 O 0.85692 0.85692 0.26289 1.00000
  O3 O 0.08916 0.37990 0.12705 1.00000
  O4 O 0.62010 0.91084 0.87295 1.00000
  O5 O 0.14308 0.14308 0.73711 1.00000
  O6 O 0.37990 0.08916 0.12705 1.00000
Get direct link