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Ag9(SI)4

Alexandria ALEX

Alex-ID: agm005249606 · Space group: C2/m (#12)

Basic Information

Formula
Ag9(SI)4
Alex-ID
agm005249606
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.09
ų
Cell a
4.1276
Å
Cell b
4.1276
Å
Cell c
26.9368
Å
α angle
90.49
°
β angle
90.49
°
γ angle
63.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag9(SI)4
Ag
9.00 · 52.9%
S
4.00 · 23.5%
I
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.1486
eV/atom
Corrected total energy
-50.8983
eV
Raw total energy
-48.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C9_5_spg12

Decomposition

AgS2 Ag2S AgI

Computed at

2023-05-07 14:35:14.915226

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: agm005249606).

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 agm005249606
data_agm005249606
_cell_length_a     4.12758
_cell_length_b     4.12758
_cell_length_c     26.93684
_cell_angle_alpha  90.48559
_cell_angle_beta   90.48559
_cell_angle_gamma  63.05651
_cell_volume       409.08611
_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 0.76990 0.76990 0.97107 1.00000
  Ag2 Ag 0.10537 0.10537 0.82826 1.00000
  Ag3 Ag 0.43296 0.43296 0.68932 1.00000
  Ag4 Ag 0.75986 0.75986 0.55038 1.00000
  Ag5 Ag 0.09307 0.09307 0.40765 1.00000
  Ag6 Ag 0.43707 0.43707 0.31887 1.00000
  Ag7 Ag 0.64918 0.64918 0.21913 1.00000
  Ag8 Ag 0.21498 0.21498 0.15958 1.00000
  Ag9 Ag 0.42575 0.42575 0.05976 1.00000
  S1 S 0.74376 0.74376 0.36740 1.00000
  S2 S 0.11875 0.11875 0.01129 1.00000
  S3 S 0.15860 0.15860 0.26142 1.00000
  S4 S 0.70399 0.70399 0.11735 1.00000
  I1 I 0.44697 0.44697 0.89261 1.00000
  I2 I 0.77366 0.77366 0.75735 1.00000
  I3 I 0.09205 0.09205 0.62127 1.00000
  I4 I 0.41783 0.41783 0.48604 1.00000
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