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Li3AgCl4

Alexandria ALEX

Alex-ID: agm017392608 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Li3AgCl4
Alex-ID
agm017392608
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
180.69
ų
Cell a
6.9290
Å
Cell b
6.9290
Å
Cell c
6.9290
Å
α angle
131.88
°
β angle
131.88
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AgCl4
Li
3.00 · 37.5%
Ag
1.00 · 12.5%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.7741
eV/atom
Corrected total energy
-27.8011
eV
Raw total energy
-27.8011
eV

Electronic Structure

Indirect band gap
3.6340
eV
Direct band gap
3.6610
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_1_spg121

Decomposition

Li3AgCl4

Computed at

2024-11-07 21:09:00.533945

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: agm017392608).

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 agm017392608
data_agm017392608
_cell_length_a     6.92898
_cell_length_b     6.92898
_cell_length_c     6.92898
_cell_angle_alpha  131.88462
_cell_angle_beta   131.88462
_cell_angle_gamma  70.41132
_cell_volume       180.68658
_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 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Li3 Li 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.39979 0.86538 0.00000 1.00000
  Cl2 Cl 0.86538 0.39979 0.00000 1.00000
  Cl3 Cl 0.13462 0.13462 0.53441 1.00000
  Cl4 Cl 0.60021 0.60021 0.46559 1.00000
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