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Li(AgS2)4

Alexandria ALEX

Alex-ID: agm097874430 · Space group: P1 (#1)

Basic Information

Formula
Li(AgS2)4
Alex-ID
agm097874430
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.52
ų
Cell a
4.0214
Å
Cell b
8.1270
Å
Cell c
10.4768
Å
α angle
113.33
°
β angle
67.97
°
γ angle
107.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AgS2)4
Li
1.00 · 7.7%
Ag
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.5111
eV/atom
Corrected total energy
-52.9828
eV
Raw total energy
-47.6752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_196_spg12

Decomposition

AgS9 AgS2 LiAgS

Computed at

2025-06-16 15:29:52

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: agm097874430).

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 agm097874430
data_agm097874430
_cell_length_a     4.02137
_cell_length_b     8.12700
_cell_length_c     10.47680
_cell_angle_alpha  113.32866
_cell_angle_beta   67.96538
_cell_angle_gamma  107.71507
_cell_volume       286.52441
_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 0.69905 0.06263 0.28889 1.00000
  Ag1 Ag 0.08845 0.80732 0.79515 1.00000
  Ag2 Ag 0.84535 0.16331 0.67753 1.00000
  Ag3 Ag 0.16941 0.54637 0.04253 1.00000
  Ag4 Ag 0.80204 0.47533 0.40938 1.00000
  S1 S 0.32865 0.25215 0.27605 1.00000
  S2 S 0.58050 0.00596 0.91295 1.00000
  S3 S 0.43205 0.72145 0.38513 1.00000
  S4 S 0.58168 0.59789 0.68439 1.00000
  S5 S 0.54259 0.26301 0.06106 1.00000
  S6 S 0.37586 0.38649 0.77262 1.00000
  S7 S 0.65107 0.73004 0.17093 1.00000
  S8 S 0.40330 0.98805 0.52339 1.00000
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