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Ag7(SI)2

Alexandria ALEX

Alex-ID: agm005240940 · Space group: P1 (#1)

Basic Information

Formula
Ag7(SI)2
Alex-ID
agm005240940
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.10
ų
Cell a
4.8221
Å
Cell b
4.5771
Å
Cell c
15.9788
Å
α angle
70.84
°
β angle
97.68
°
γ angle
122.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7(SI)2
Ag
7.00 · 63.6%
S
2.00 · 18.2%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-32.9019
eV
Raw total energy
-31.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_561_spg1

Decomposition

Ag2S Ag AgI

Computed at

2023-04-21 14:13:09.280029

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: agm005240940).

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 agm005240940
data_agm005240940
_cell_length_a     4.82211
_cell_length_b     4.57709
_cell_length_c     15.97877
_cell_angle_alpha  70.84458
_cell_angle_beta   97.67846
_cell_angle_gamma  122.33478
_cell_volume       281.09807
_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 0.20489 0.00474 0.72314 1.00000
  Ag2 Ag 0.83084 0.03939 0.02131 1.00000
  Ag3 Ag 0.16856 0.48682 0.30362 1.00000
  Ag4 Ag 0.81158 0.55053 0.60221 1.00000
  Ag5 Ag 0.83957 0.89514 0.22260 1.00000
  Ag6 Ag 0.49981 0.26304 0.16279 1.00000
  Ag7 Ag 0.16001 0.63140 0.10241 1.00000
  S1 S 0.54662 0.22861 0.32344 1.00000
  S2 S 0.45421 0.29970 0.00211 1.00000
  I1 I 0.17405 0.33150 0.53100 1.00000
  I2 I 0.84186 0.22314 0.79438 1.00000
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