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Ag(GeSe3)2

Alexandria ALEX

Alex-ID: agm003499208 · Space group: P-1 (#2)

Basic Information

Formula
Ag(GeSe3)2
Alex-ID
agm003499208
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
762.51
ų
Cell a
6.3964
Å
Cell b
12.4850
Å
Cell c
11.8728
Å
α angle
69.38
°
β angle
64.86
°
γ angle
65.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(GeSe3)2
Ag
2.00 · 11.1%
Ge
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-68.1127
eV
Raw total energy
-68.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
15.3359
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C6_1178_spg2

Decomposition

Ag8GeSe6 Ge4Se9 Se

Computed at

2022-02-24 20:22:59.855161

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: agm003499208).

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 agm003499208
data_agm003499208
_cell_length_a     6.39642
_cell_length_b     12.48501
_cell_length_c     11.87275
_cell_angle_alpha  69.38197
_cell_angle_beta   64.85773
_cell_angle_gamma  65.39899
_cell_volume       762.50985
_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 0.22882 0.00454 0.99836 1.00000
  Ag2 Ag 0.77118 0.99546 0.00164 1.00000
  Ge1 Ge 0.27281 0.73132 0.87069 1.00000
  Ge2 Ge 0.22801 0.13481 0.26794 1.00000
  Ge3 Ge 0.72719 0.26868 0.12931 1.00000
  Ge4 Ge 0.77199 0.86519 0.73206 1.00000
  Se1 Se 0.48623 0.83537 0.67068 1.00000
  Se2 Se 0.02157 0.32412 0.15730 1.00000
  Se3 Se 0.51377 0.16463 0.32932 1.00000
  Se4 Se 0.97843 0.67588 0.84270 1.00000
  Se5 Se 0.07733 0.89392 0.52097 1.00000
  Se6 Se 0.41829 0.46661 0.11063 1.00000
  Se7 Se 0.92267 0.10608 0.47903 1.00000
  Se8 Se 0.58171 0.53339 0.88937 1.00000
  Se9 Se 0.12463 0.80040 0.05866 1.00000
  Se10 Se 0.38000 0.95637 0.19442 1.00000
  Se11 Se 0.87537 0.19960 0.94134 1.00000
  Se12 Se 0.62000 0.04363 0.80558 1.00000
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