Navigation

HEAS Data Platform · Materials Science Database

Ag3SI3

Alexandria ALEX

Alex-ID: agm005485728 · Space group: P1 (#1)

Basic Information

Formula
Ag3SI3
Alex-ID
agm005485728
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.23
ų
Cell a
9.9613
Å
Cell b
8.9502
Å
Cell c
8.1783
Å
α angle
96.27
°
β angle
117.10
°
γ angle
139.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3SI3
Ag
3.00 · 42.9%
S
1.00 · 14.3%
I
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-0.1091
eV/atom
Corrected total energy
-18.0953
eV
Raw total energy
-17.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0845
eV
DOS at Fermi level
4.5699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_500_spg1

Decomposition

AgS9 S5I3 AgI

Computed at

2023-03-20 22:37:36.612245

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: agm005485728).

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 agm005485728
data_agm005485728
_cell_length_a     9.96129
_cell_length_b     8.95022
_cell_length_c     8.17828
_cell_angle_alpha  96.27090
_cell_angle_beta   117.09668
_cell_angle_gamma  139.41033
_cell_volume       261.23144
_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 0.98399 0.77507 0.98139 1.00000
  Ag2 Ag 0.63356 0.80264 0.97642 1.00000
  Ag3 Ag 0.67792 0.70914 0.51506 1.00000
  S1 S 0.04125 0.09020 0.00381 1.00000
  I1 I 0.10314 0.08779 0.51965 1.00000
  I2 I 0.99502 0.48809 0.96859 1.00000
  I3 I 0.49279 0.97474 0.96274 1.00000
Get direct link