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Li3Ag3Cl8

Alexandria ALEX

Alex-ID: agm005697269 · Space group: R-3m (#166)

Basic Information

Formula
Li3Ag3Cl8
Alex-ID
agm005697269
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
314.15
ų
Cell a
7.6742
Å
Cell b
7.6742
Å
Cell c
7.6742
Å
α angle
59.25
°
β angle
59.25
°
γ angle
59.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ag3Cl8
Li
3.00 · 21.4%
Ag
3.00 · 21.4%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.2940
eV/atom
Corrected total energy
-42.4425
eV
Raw total energy
-42.4425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.6863
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

AgCl2 Ag3Cl4 LiCl

Computed at

2023-06-29 10:01:39.755492

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: agm005697269).

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 agm005697269
data_agm005697269
_cell_length_a     7.67418
_cell_length_b     7.67418
_cell_length_c     7.67418
_cell_angle_alpha  59.25402
_cell_angle_beta   59.25402
_cell_angle_gamma  59.25401
_cell_volume       314.15123
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.36404 0.36404 0.36404 1.00000
  Ag2 Ag 0.63596 0.63596 0.63596 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.76864 0.76864 0.76864 1.00000
  Cl2 Cl 0.22752 0.76008 0.76008 1.00000
  Cl3 Cl 0.76008 0.22752 0.76008 1.00000
  Cl4 Cl 0.76008 0.76008 0.22752 1.00000
  Cl5 Cl 0.23136 0.23136 0.23136 1.00000
  Cl6 Cl 0.77248 0.23992 0.23992 1.00000
  Cl7 Cl 0.23992 0.77248 0.23992 1.00000
  Cl8 Cl 0.23992 0.23992 0.77248 1.00000
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