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Ag2I3Cl4

Alexandria ALEX

Alex-ID: agm005652208 · Space group: C2/c (#15)

Basic Information

Formula
Ag2I3Cl4
Alex-ID
agm005652208
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
674.93
ų
Cell a
9.2300
Å
Cell b
8.7249
Å
Cell c
8.7249
Å
α angle
92.91
°
β angle
79.13
°
γ angle
79.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2I3Cl4
Ag
4.00 · 22.2%
I
6.00 · 33.3%
Cl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.4649
eV/atom
Corrected total energy
-39.1040
eV
Raw total energy
-39.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_818_spg15

Decomposition

ICl I AgCl

Computed at

2023-06-26 23:26:04.639960

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: agm005652208).

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 agm005652208
data_agm005652208
_cell_length_a     9.22998
_cell_length_b     8.72488
_cell_length_c     8.72489
_cell_angle_alpha  92.91395
_cell_angle_beta   79.13411
_cell_angle_gamma  79.13366
_cell_volume       674.92692
_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 0.44470 0.21689 0.41336 1.00000
  Ag2 Ag 0.05529 0.58664 0.78311 1.00000
  Ag3 Ag 0.55530 0.78311 0.58664 1.00000
  Ag4 Ag 0.94471 0.41336 0.21689 1.00000
  I1 I 0.01430 0.92426 0.20564 1.00000
  I2 I 0.48570 0.79436 0.07574 1.00000
  I3 I 0.98570 0.07574 0.79436 1.00000
  I4 I 0.51430 0.20564 0.92426 1.00000
  I5 I 0.25000 0.50177 0.49823 1.00000
  I6 I 0.75000 0.49823 0.50177 1.00000
  Cl1 Cl 0.55800 0.91809 0.32199 1.00000
  Cl2 Cl 0.94200 0.67801 0.08191 1.00000
  Cl3 Cl 0.44200 0.08191 0.67801 1.00000
  Cl4 Cl 0.05800 0.32199 0.91809 1.00000
  Cl5 Cl 0.08653 0.16356 0.31750 1.00000
  Cl6 Cl 0.41348 0.68250 0.83644 1.00000
  Cl7 Cl 0.91347 0.83644 0.68250 1.00000
  Cl8 Cl 0.58652 0.31750 0.16356 1.00000
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