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SrLi4Pu3O12

Alexandria ALEX

Alex-ID: agm004708024 · Space group: R32 (#155)

Basic Information

Formula
SrLi4Pu3O12
Alex-ID
agm004708024
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
291.61
ų
Cell a
7.0180
Å
Cell b
7.0180
Å
Cell c
7.0180
Å
α angle
106.51
°
β angle
106.51
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi4Pu3O12
Sr
1.00 · 5.0%
Li
4.00 · 20.0%
Pu
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-2.8238
eV/atom
Corrected total energy
-168.3156
eV
Raw total energy
-159.8881
eV

Electronic Structure

Indirect band gap
0.0067
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.3931
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C4D12_99_spg155

Decomposition

Li2PuO4 SrPuO4

Computed at

2022-07-03 13:10:50.684999

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: agm004708024).

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 agm004708024
data_agm004708024
_cell_length_a     7.01799
_cell_length_b     7.01799
_cell_length_c     7.01799
_cell_angle_alpha  106.51219
_cell_angle_beta   106.51219
_cell_angle_gamma  106.51219
_cell_volume       291.60770
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.93373 0.06627 0.50000 1.00000
  Li2 Li 0.06627 0.50000 0.93373 1.00000
  Li3 Li 0.50000 0.93373 0.06627 1.00000
  Li4 Li 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.56034 0.43966 0.00000 1.00000
  Pu2 Pu 0.43966 0.00000 0.56034 1.00000
  Pu3 Pu 0.00000 0.56034 0.43966 1.00000
  O1 O 0.50000 0.33376 0.66624 1.00000
  O2 O 0.89584 0.50000 0.10416 1.00000
  O3 O 0.10416 0.89584 0.50000 1.00000
  O4 O 0.50000 0.10416 0.89584 1.00000
  O5 O 0.35274 0.96348 0.25223 1.00000
  O6 O 0.25223 0.35274 0.96348 1.00000
  O7 O 0.96348 0.25223 0.35274 1.00000
  O8 O 0.64726 0.74777 0.03652 1.00000
  O9 O 0.03652 0.64726 0.74777 1.00000
  O10 O 0.74777 0.03652 0.64726 1.00000
  O11 O 0.66624 0.50000 0.33376 1.00000
  O12 O 0.33376 0.66624 0.50000 1.00000
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