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AgSI

Alexandria ALEX

Alex-ID: agm073986472 · Space group: P1 (#1)

Basic Information

Formula
AgSI
Alex-ID
agm073986472
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.30
ų
Cell a
4.4727
Å
Cell b
7.8120
Å
Cell c
8.3811
Å
α angle
90.47
°
β angle
88.74
°
γ angle
86.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSI
Ag
3.00 · 33.3%
S
3.00 · 33.3%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.3397
eV/atom
Corrected total energy
-28.6440
eV
Raw total energy
-26.6536
eV

Electronic Structure

Indirect band gap
1.2649
eV
Direct band gap
1.7207
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2716_spg44

Decomposition

AgS9 S5I3 AgI

Computed at

2025-01-16 08:15:45

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: agm073986472).

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 agm073986472
data_agm073986472
_cell_length_a     4.47272
_cell_length_b     7.81203
_cell_length_c     8.38109
_cell_angle_alpha  90.47193
_cell_angle_beta   88.73733
_cell_angle_gamma  86.79977
_cell_volume       292.30285
_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 0.08382 0.45627 0.96998 1.00000
  Ag2 Ag 0.92654 0.89252 0.57978 1.00000
  Ag3 Ag 0.48243 0.38937 0.46243 1.00000
  S1 S 0.36609 0.94535 0.93148 1.00000
  S2 S 0.68826 0.09158 0.82733 1.00000
  S3 S 0.01367 0.11288 0.00685 1.00000
  I1 I 0.55701 0.54355 0.15785 1.00000
  I2 I 0.41282 0.03343 0.41995 1.00000
  I3 I 0.96936 0.53505 0.64435 1.00000
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