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Li3PuO4

Alexandria ALEX

Alex-ID: agm006030786 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li3PuO4
Alex-ID
agm006030786
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.91
ų
Cell a
4.4519
Å
Cell b
8.4718
Å
Cell c
4.4520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PuO4
Pu
2.00 · 12.5%
O
8.00 · 50.0%
Li
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-2.7518
eV/atom
Corrected total energy
-123.8411
eV
Raw total energy
-118.2228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.1385
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C4_283_spg139

Decomposition

Li3PuO4

Computed at

2023-09-28 19:45:16.713280

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: agm006030786).

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 agm006030786
data_agm006030786
_cell_length_a     4.45193
_cell_length_b     8.47184
_cell_length_c     4.45197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.91070
_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
  Pu1 Pu 0.93559 0.00000 0.75005 1.00000
  Pu2 Pu 0.43559 0.50000 0.24995 1.00000
  O1 O 0.93559 0.00000 0.25008 1.00000
  O2 O 0.43559 0.00000 0.74992 1.00000
  O3 O 0.93559 0.76558 0.75004 1.00000
  O4 O 0.43559 0.73442 0.24996 1.00000
  O5 O 0.93559 0.50000 0.25008 1.00000
  O6 O 0.43559 0.50000 0.74992 1.00000
  O7 O 0.43559 0.26558 0.24996 1.00000
  O8 O 0.93559 0.23442 0.75004 1.00000
  Li1 Li 0.43559 0.00000 0.25013 1.00000
  Li2 Li 0.93559 0.74999 0.25005 1.00000
  Li3 Li 0.43559 0.75001 0.74995 1.00000
  Li4 Li 0.93559 0.50000 0.74987 1.00000
  Li5 Li 0.43559 0.24999 0.74995 1.00000
  Li6 Li 0.93559 0.25001 0.25005 1.00000
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