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Li2CePuCl8

Alexandria ALEX

Alex-ID: agm004898151 · Space group: P2/m (#10)

Basic Information

Formula
Li2CePuCl8
Alex-ID
agm004898151
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
331.02
ų
Cell a
6.3402
Å
Cell b
6.2927
Å
Cell c
8.3063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CePuCl8
Li
2.00 · 16.7%
Ce
1.00 · 8.3%
Pu
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-2.3346
eV/atom
Corrected total energy
-62.1398
eV
Raw total energy
-62.1398
eV

Electronic Structure

Indirect band gap
0.0563
eV
Direct band gap
0.0563
eV
DOS at Fermi level
16.3877
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

CeCl3 LiCl PuCl3

Computed at

2023-01-01 22:26:07.410771

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: agm004898151).

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 agm004898151
data_agm004898151
_cell_length_a     6.34021
_cell_length_b     6.29274
_cell_length_c     8.30628
_cell_angle_alpha  89.99852
_cell_angle_beta   90.00027
_cell_angle_gamma  92.74371
_cell_volume       331.01839
_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 0.50000 0.50000 0.74277 1.00000
  Li2 Li 0.50000 0.50000 0.25723 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.19377 0.79327 0.25004 1.00000
  Cl2 Cl 0.68550 0.69640 0.99999 1.00000
  Cl3 Cl 0.80623 0.20671 0.25001 1.00000
  Cl4 Cl 0.80623 0.20673 0.74996 1.00000
  Cl5 Cl 0.31450 0.30360 0.00001 1.00000
  Cl6 Cl 0.19377 0.79329 0.74999 1.00000
  Cl7 Cl 0.68513 0.69640 0.49999 1.00000
  Cl8 Cl 0.31487 0.30360 0.50001 1.00000
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