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LiAg2S9

Alexandria ALEX

Alex-ID: agm102004690 · Space group: P1 (#1)

Basic Information

Formula
LiAg2S9
Alex-ID
agm102004690
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.19
ų
Cell a
4.8257
Å
Cell b
7.9808
Å
Cell c
9.7722
Å
α angle
58.25
°
β angle
107.54
°
γ angle
111.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg2S9
Li
1.00 · 8.3%
Ag
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.5539
eV/atom
Corrected total energy
-51.4101
eV
Raw total energy
-45.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8190
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_903_spg1

Decomposition

AgS9 AgS2 LiAgS

Computed at

2025-05-23 18:41:21

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: agm102004690).

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 agm102004690
data_agm102004690
_cell_length_a     4.82571
_cell_length_b     7.98075
_cell_length_c     9.77222
_cell_angle_alpha  58.25225
_cell_angle_beta   107.53988
_cell_angle_gamma  111.35364
_cell_volume       295.19467
_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 0.97347 0.95935 0.96070 1.00000
  Ag1 Ag 0.28427 0.84829 0.42909 1.00000
  Ag2 Ag 0.94665 0.28528 0.41334 1.00000
  S1 S 0.44065 0.89646 0.17821 1.00000
  S2 S 0.08928 0.45783 0.58191 1.00000
  S3 S 0.23952 0.44856 0.16669 1.00000
  S4 S 0.36272 0.29885 0.78556 1.00000
  S5 S 0.50903 0.11848 0.74080 1.00000
  S6 S 0.45178 0.24543 0.21132 1.00000
  S7 S 0.61025 0.67998 0.20724 1.00000
  S8 S 0.93796 0.90585 0.54700 1.00000
  S9 S 0.15442 0.85564 0.77815 1.00000
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