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Li2Pu2Cl2O5

Alexandria ALEX

Alex-ID: agm004487397 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Pu2Cl2O5
Alex-ID
agm004487397
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.19
ų
Cell a
4.1779
Å
Cell b
4.1779
Å
Cell c
11.6216
Å
α angle
100.36
°
β angle
100.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu2Cl2O5
Li
2.00 · 18.2%
Pu
2.00 · 18.2%
Cl
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-2.7104
eV/atom
Corrected total energy
-89.6049
eV
Raw total energy
-86.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
9.0477
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

Pu2O5 LiCl

Computed at

2022-06-17 09:18:38.125065

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: agm004487397).

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 agm004487397
data_agm004487397
_cell_length_a     4.17792
_cell_length_b     4.17792
_cell_length_c     11.62163
_cell_angle_alpha  100.35506
_cell_angle_beta   100.35506
_cell_angle_gamma  90.00000
_cell_volume       196.19226
_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 0.33456 0.33456 0.66912 1.00000
  Li2 Li 0.66544 0.66544 0.33088 1.00000
  Pu1 Pu 0.09205 0.09205 0.18411 1.00000
  Pu2 Pu 0.90795 0.90795 0.81589 1.00000
  Cl1 Cl 0.21043 0.21043 0.42085 1.00000
  Cl2 Cl 0.78957 0.78957 0.57915 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.60361 0.10361 0.20722 1.00000
  O3 O 0.89639 0.39639 0.79278 1.00000
  O4 O 0.10361 0.60361 0.20722 1.00000
  O5 O 0.39639 0.89639 0.79278 1.00000
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