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Li2PuCd2O6

Alexandria ALEX

Alex-ID: agm004570239 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Li2PuCd2O6
Alex-ID
agm004570239
Elements
4
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
164.88
ų
Cell a
5.5357
Å
Cell b
5.5357
Å
Cell c
6.5075
Å
α angle
107.87
°
β angle
107.87
°
γ angle
106.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PuCd2O6
Li
2.00 · 18.2%
Pu
1.00 · 9.1%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.2482
eV/atom
Corrected total energy
-74.4860
eV
Raw total energy
-70.2722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
2.4863
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_30_spg12

Decomposition

Li2PuO4 CdO

Computed at

2022-06-24 02:30:15.314014

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: agm004570239).

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 agm004570239
data_agm004570239
_cell_length_a     5.53571
_cell_length_b     5.53571
_cell_length_c     6.50748
_cell_angle_alpha  107.86664
_cell_angle_beta   107.86664
_cell_angle_gamma  106.01782
_cell_volume       164.88387
_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 0.34262 0.65738 0.50000 1.00000
  Li2 Li 0.65738 0.34262 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.75027 0.24973 0.00000 1.00000
  Cd2 Cd 0.24973 0.75027 0.00000 1.00000
  O1 O 0.71380 0.71380 0.50128 1.00000
  O2 O 0.94305 0.31494 0.75721 1.00000
  O3 O 0.28620 0.28620 0.49872 1.00000
  O4 O 0.31494 0.94305 0.75721 1.00000
  O5 O 0.05695 0.68506 0.24279 1.00000
  O6 O 0.68506 0.05695 0.24279 1.00000
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