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LiPu4O8

Alexandria ALEX

Alex-ID: agm097465833 · Space group: P3m1 (#156)

Basic Information

Formula
LiPu4O8
Alex-ID
agm097465833
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
230.25
ų
Cell a
7.0718
Å
Cell b
7.0718
Å
Cell c
5.3202
Å
α angle
90.10
°
β angle
89.90
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu4O8
Li
1.00 · 7.7%
Pu
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-3.1968
eV/atom
Corrected total energy
-140.4661
eV
Raw total energy
-134.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
26.6819
Total magnetisation
8.5300
μB

Additional Information

Prototype ID

AB4C8_175_spg12

Decomposition

Pu8O15 Li2PuO3 Pu7O12

Computed at

2025-06-16 14:59:38

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: agm097465833).

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 agm097465833
data_agm097465833
_cell_length_a     7.07177
_cell_length_b     7.07177
_cell_length_c     5.32020
_cell_angle_alpha  90.09992
_cell_angle_beta   89.90008
_cell_angle_gamma  120.06998
_cell_volume       230.25404
_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 0.15268 0.84732 0.58010 1.00000
  Pu1 Pu 0.98548 0.51358 0.01654 1.00000
  Pu2 Pu 0.48529 0.51471 0.93731 1.00000
  Pu3 Pu 0.48642 0.01452 0.01654 1.00000
  Pu4 Pu 0.98640 0.01361 0.01754 1.00000
  O1 O 0.17240 0.35971 0.16070 1.00000
  O2 O 0.64187 0.35813 0.15769 1.00000
  O3 O 0.64029 0.82760 0.16070 1.00000
  O4 O 0.15340 0.84660 0.22128 1.00000
  O5 O 0.81794 0.18206 0.83900 1.00000
  O6 O 0.29990 0.14331 0.79809 1.00000
  O7 O 0.30047 0.69953 0.79875 1.00000
  O8 O 0.85669 0.70010 0.79809 1.00000
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