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Ag2Ge2S5

Alexandria ALEX

Alex-ID: agm003316601 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Ge2S5
Alex-ID
agm003316601
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.85
ų
Cell a
4.5520
Å
Cell b
7.5345
Å
Cell c
6.4587
Å
α angle
98.08
°
β angle
90.00
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Ge2S5
Ag
2.00 · 22.2%
Ge
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.3720
eV/atom
Corrected total energy
-38.9224
eV
Raw total energy
-35.6051
eV

Electronic Structure

Indirect band gap
0.0329
eV
Direct band gap
0.1022
eV
DOS at Fermi level
2.3564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_303_spg12

Decomposition

Ag2GeS3 GeS2

Computed at

2022-01-22 03:06:32.168560

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: agm003316601).

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 agm003316601
data_agm003316601
_cell_length_a     4.55197
_cell_length_b     7.53449
_cell_length_c     6.45866
_cell_angle_alpha  98.08335
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58229
_cell_volume       208.85328
_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 0.32368 0.64736 0.56412 1.00000
  Ag2 Ag 0.67632 0.35264 0.43588 1.00000
  Ge1 Ge 0.14615 0.29231 0.89001 1.00000
  Ge2 Ge 0.85385 0.70769 0.10999 1.00000
  S1 S 0.31943 0.63886 0.97614 1.00000
  S2 S 0.68057 0.36114 0.02386 1.00000
  S3 S 0.12340 0.24679 0.54017 1.00000
  S4 S 0.87660 0.75321 0.45983 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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