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Ga2Ag2GeS6

Alexandria ALEX

Alex-ID: agm033387203 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Ga2Ag2GeS6
Alex-ID
agm033387203
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
528.11
ų
Cell a
7.0742
Å
Cell b
7.0742
Å
Cell c
12.0637
Å
α angle
77.06
°
β angle
77.06
°
γ angle
65.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag2GeS6
Ga
4.00 · 18.2%
Ag
4.00 · 18.2%
Ge
2.00 · 9.1%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.7898
eV/atom
Corrected total energy
-99.6610
eV
Raw total energy
-91.6995
eV

Electronic Structure

Indirect band gap
1.6690
eV
Direct band gap
1.6690
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_64_spg9

Decomposition

GeS2 GaAgS2

Computed at

2024-10-02 09:17:17.893022

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: agm033387203).

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 agm033387203
data_agm033387203
_cell_length_a     7.07424
_cell_length_b     7.07424
_cell_length_c     12.06375
_cell_angle_alpha  77.05535
_cell_angle_beta   77.05535
_cell_angle_gamma  65.14680
_cell_volume       528.10690
_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 0.64482 0.54194 0.55538 1.00000
  Ga2 Ga 0.81606 0.70726 0.75452 1.00000
  Ga3 Ga 0.70726 0.81606 0.25452 1.00000
  Ga4 Ga 0.54194 0.64482 0.05538 1.00000
  Ag1 Ag 0.30142 0.87082 0.77424 1.00000
  Ag2 Ag 0.25547 0.58410 0.36955 1.00000
  Ag3 Ag 0.58410 0.25547 0.86955 1.00000
  Ag4 Ag 0.87082 0.30142 0.27424 1.00000
  Ge1 Ge 0.06817 0.58785 0.01246 1.00000
  Ge2 Ge 0.58785 0.06817 0.51246 1.00000
  S1 S 0.54066 0.89289 0.88681 1.00000
  S2 S 0.38342 0.88461 0.55902 1.00000
  S3 S 0.81173 0.40376 0.71500 1.00000
  S4 S 0.13455 0.61038 0.82049 1.00000
  S5 S 0.40308 0.39570 0.55827 1.00000
  S6 S 0.39570 0.40308 0.05827 1.00000
  S7 S 0.88461 0.38342 0.05902 1.00000
  S8 S 0.61038 0.13455 0.32049 1.00000
  S9 S 0.40376 0.81173 0.21500 1.00000
  S10 S 0.89289 0.54066 0.38681 1.00000
  S11 S 0.88319 0.91727 0.58703 1.00000
  S12 S 0.91727 0.88319 0.08703 1.00000
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