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Li12PuO4

Alexandria ALEX

Alex-ID: agm099485642 · Space group: P1 (#1)

Basic Information

Formula
Li12PuO4
Alex-ID
agm099485642
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.93
ų
Cell a
3.9686
Å
Cell b
8.4209
Å
Cell c
8.0401
Å
α angle
84.94
°
β angle
92.86
°
γ angle
101.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12PuO4
Li
12.00 · 70.6%
Pu
1.00 · 5.9%
O
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-1.3259
eV/atom
Corrected total energy
-79.6714
eV
Raw total energy
-76.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.4861
Total magnetisation
5.1865
μB

Additional Information

Prototype ID

AB4C12_1359_spg1

Decomposition

Li2O Li Pu

Computed at

2025-04-16 09:22:06

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: agm099485642).

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 agm099485642
data_agm099485642
_cell_length_a     3.96859
_cell_length_b     8.42090
_cell_length_c     8.04014
_cell_angle_alpha  84.93897
_cell_angle_beta   92.85590
_cell_angle_gamma  101.71693
_cell_volume       261.92910
_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 0.60680 0.05689 0.52077 1.00000
  Li2 Li 0.25037 0.07873 0.21103 1.00000
  Li3 Li 0.34586 0.38862 0.98531 1.00000
  Li4 Li 0.43149 0.60390 0.23008 1.00000
  Li5 Li 0.55986 0.86693 0.00745 1.00000
  Li6 Li 0.87983 0.53581 0.47648 1.00000
  Li7 Li 0.71162 0.15842 0.85741 1.00000
  Li8 Li 0.26906 0.28599 0.55228 1.00000
  Li9 Li 0.93356 0.60605 0.03420 1.00000
  Li10 Li 0.97245 0.85994 0.39386 1.00000
  Li11 Li 0.08042 0.96462 0.68817 1.00000
  Li12 Li 0.91401 0.26612 0.28911 1.00000
  Pu1 Pu 0.45418 0.68571 0.71156 1.00000
  O1 O 0.58127 0.95012 0.75907 1.00000
  O2 O 0.10879 0.08944 0.44585 1.00000
  O3 O 0.43932 0.62481 0.98965 1.00000
  O4 O 0.96111 0.72791 0.59772 1.00000
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