Navigation

HEAS Data Platform · Materials Science Database

Ag3ICl8

Alexandria ALEX

Alex-ID: agm005997008 · Space group: C222 (#21)

Basic Information

Formula
Ag3ICl8
Alex-ID
agm005997008
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
365.45
ų
Cell a
6.4186
Å
Cell b
6.4186
Å
Cell c
9.0106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3ICl8
Ag
3.00 · 25.0%
I
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.6454
eV/atom
Corrected total energy
-27.8797
eV
Raw total energy
-27.8797
eV

Electronic Structure

Indirect band gap
0.9648
eV
Direct band gap
0.9648
eV
DOS at Fermi level
-0.0752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_227_spg21

Decomposition

Ag3Cl4 AgCl2 ICl3

Computed at

2023-09-07 22:06:55.443891

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: agm005997008).

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 agm005997008
data_agm005997008
_cell_length_a     6.41862
_cell_length_b     6.41862
_cell_length_c     9.01058
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99998
_cell_angle_gamma  100.11940
_cell_volume       365.44899
_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 1.00000 0.50000 0.18133 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.81867 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.75038 0.24962 0.50000 1.00000
  Cl2 Cl 0.74731 0.25269 0.00000 1.00000
  Cl3 Cl 0.71386 0.72652 0.70182 1.00000
  Cl4 Cl 0.72652 0.71386 0.29818 1.00000
  Cl5 Cl 0.27348 0.28614 0.29818 1.00000
  Cl6 Cl 0.28614 0.27348 0.70182 1.00000
  Cl7 Cl 0.25269 0.74731 1.00000 1.00000
  Cl8 Cl 0.24962 0.75038 0.50000 1.00000
Get direct link