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Li(Ag3S2)2

Alexandria ALEX

Alex-ID: agm006103501 · Space group: I-42m (#121)

Basic Information

Formula
Li(Ag3S2)2
Alex-ID
agm006103501
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
219.36
ų
Cell a
6.8631
Å
Cell b
6.8591
Å
Cell c
6.8591
Å
α angle
85.86
°
β angle
122.42
°
γ angle
122.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ag3S2)2
Li
1.00 · 9.1%
Ag
6.00 · 54.5%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.3683
eV/atom
Corrected total energy
-39.5826
eV
Raw total energy
-36.9288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

AgS2 LiAgS Ag2S

Computed at

2023-10-17 10:00:38

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: agm006103501).

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 agm006103501
data_agm006103501
_cell_length_a     6.86308
_cell_length_b     6.85911
_cell_length_c     6.85911
_cell_angle_alpha  85.86031
_cell_angle_beta   122.41659
_cell_angle_gamma  122.41654
_cell_volume       219.35975
_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 0.99977 0.99981 0.99980 1.00000
  Ag1 Ag 0.00001 0.80595 0.49877 1.00000
  Ag2 Ag 0.00001 0.49877 0.80595 1.00000
  Ag3 Ag 0.30747 0.50135 0.50135 1.00000
  Ag4 Ag 0.49985 0.49988 0.99996 1.00000
  Ag5 Ag 0.69315 0.19420 0.19420 1.00000
  Ag6 Ag 0.49985 0.99996 0.49988 1.00000
  S1 S 0.99991 0.62886 0.13806 1.00000
  S2 S 0.50949 0.37135 0.37135 1.00000
  S3 S 0.99991 0.13806 0.62886 1.00000
  S4 S 0.49058 0.86182 0.86182 1.00000
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