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Na3LiPu3O8

Alexandria ALEX

Alex-ID: agm004683063 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3LiPu3O8
Alex-ID
agm004683063
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.89
ų
Cell a
6.7903
Å
Cell b
6.7898
Å
Cell c
6.7814
Å
α angle
120.06
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiPu3O8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Pu
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-2.8030
eV/atom
Corrected total energy
-130.5771
eV
Raw total energy
-124.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
14.7494
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li2PuO3 Na2PuO3 PuO2

Computed at

2023-02-08 20:12:52.259954

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: agm004683063).

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 agm004683063
data_agm004683063
_cell_length_a     6.79026
_cell_length_b     6.78983
_cell_length_c     6.78136
_cell_angle_alpha  120.05545
_cell_angle_beta   89.99829
_cell_angle_gamma  120.00321
_cell_volume       220.88612
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25834 0.51667 0.27500 1.00000
  O2 O 0.74166 0.48333 0.72500 1.00000
  O3 O 0.76234 0.52468 0.30585 1.00000
  O4 O 0.23766 0.47532 0.69415 1.00000
  O5 O 0.76220 0.04337 0.30565 1.00000
  O6 O 0.23780 0.95663 0.69435 1.00000
  O7 O 0.28118 0.04338 0.30566 1.00000
  O8 O 0.71882 0.95662 0.69434 1.00000
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