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LiPu(AgCl4)2

Alexandria ALEX

Alex-ID: agm004890761 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPu(AgCl4)2
Alex-ID
agm004890761
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
328.44
ų
Cell a
7.5304
Å
Cell b
7.5304
Å
Cell c
7.5304
Å
α angle
110.45
°
β angle
110.45
°
γ angle
107.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu(AgCl4)2
Li
1.00 · 8.3%
Pu
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-1.4310
eV/atom
Corrected total energy
-49.1505
eV
Raw total energy
-49.1505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
21.7517
Total magnetisation
3.0588
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

Ag3Cl4 Pu(AgCl3)2 PuAgCl6 LiCl

Computed at

2023-01-01 22:26:43.054885

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: agm004890761).

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 agm004890761
data_agm004890761
_cell_length_a     7.53037
_cell_length_b     7.53037
_cell_length_c     7.53037
_cell_angle_alpha  110.44997
_cell_angle_beta   110.44997
_cell_angle_gamma  107.53096
_cell_volume       328.43908
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.34187 0.02769 0.31419 1.00000
  Cl2 Cl 0.29602 0.49495 0.19892 1.00000
  Cl3 Cl 0.29602 0.09710 0.80108 1.00000
  Cl4 Cl 0.71350 0.02769 0.68581 1.00000
  Cl5 Cl 0.90290 0.70398 0.19892 1.00000
  Cl6 Cl 0.97231 0.28650 0.31419 1.00000
  Cl7 Cl 0.97231 0.65813 0.68581 1.00000
  Cl8 Cl 0.50505 0.70398 0.80108 1.00000
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