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Ga(AgS4)2

Alexandria ALEX

Alex-ID: agm005919087 · Space group: P-1 (#2)

Basic Information

Formula
Ga(AgS4)2
Alex-ID
agm005919087
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.24
ų
Cell a
6.0341
Å
Cell b
7.8733
Å
Cell c
7.5859
Å
α angle
135.41
°
β angle
91.18
°
γ angle
74.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(AgS4)2
Ga
1.00 · 9.1%
Ag
2.00 · 18.2%
S
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
-0.4205
eV/atom
Corrected total energy
-46.3769
eV
Raw total energy
-41.0693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2196_spg2

Decomposition

AgS2 GaAgS2 AgS9

Computed at

2023-09-30 11:20:51

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: agm005919087).

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 agm005919087
data_agm005919087
_cell_length_a     6.03406
_cell_length_b     7.87330
_cell_length_c     7.58587
_cell_angle_alpha  135.40766
_cell_angle_beta   91.17733
_cell_angle_gamma  74.17577
_cell_volume       235.24486
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50549 0.24801 0.50262 1.00000
  Ag2 Ag 0.49451 0.75199 0.49738 1.00000
  S1 S 0.06388 0.06182 0.65362 1.00000
  S2 S 0.04885 0.52701 0.64736 1.00000
  S3 S 0.93612 0.93818 0.34638 1.00000
  S4 S 0.38178 0.41636 0.91771 1.00000
  S5 S 0.95115 0.47299 0.35264 1.00000
  S6 S 0.56448 0.15245 0.11533 1.00000
  S7 S 0.43552 0.84755 0.88467 1.00000
  S8 S 0.61821 0.58364 0.08229 1.00000
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