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Ag8GeS4

Alexandria ALEX

Alex-ID: agm097650341 · Space group: P1 (#1)

Basic Information

Formula
Ag8GeS4
Alex-ID
agm097650341
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.62
ų
Cell a
4.4558
Å
Cell b
8.7846
Å
Cell c
9.5903
Å
α angle
126.74
°
β angle
96.72
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8GeS4
Ag
8.00 · 61.5%
Ge
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.1744
eV/atom
Corrected total energy
-46.2046
eV
Raw total energy
-43.5508
eV

Electronic Structure

Indirect band gap
0.3143
eV
Direct band gap
0.4241
eV
DOS at Fermi level
0.1615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

Ag2GeS3 Ag8GeS6 Ag

Computed at

2025-06-19 08:41:45

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: agm097650341).

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 agm097650341
data_agm097650341
_cell_length_a     4.45581
_cell_length_b     8.78456
_cell_length_c     9.59032
_cell_angle_alpha  126.74409
_cell_angle_beta   96.72464
_cell_angle_gamma  91.40003
_cell_volume       296.62136
_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
  Ag1 Ag 0.83554 0.31842 0.45374 1.00000
  Ag2 Ag 0.71427 0.97970 0.68282 1.00000
  Ag3 Ag 0.76970 0.59329 0.21423 1.00000
  Ag4 Ag 0.42372 0.70020 0.95451 1.00000
  Ag5 Ag 0.37397 0.21214 0.95905 1.00000
  Ag6 Ag 0.03033 0.31538 0.75209 1.00000
  Ag7 Ag 0.30378 0.02442 0.31521 1.00000
  Ag8 Ag 0.39702 0.61311 0.60771 1.00000
  Ge1 Ge 0.64826 0.94186 0.92472 1.00000
  S1 S 0.08546 0.10810 0.11948 1.00000
  S2 S 0.81803 0.03364 0.45579 1.00000
  S3 S 0.22727 0.53767 0.06516 1.00000
  S4 S 0.87264 0.62206 0.49548 1.00000
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