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InAg3Cl8

Alexandria ALEX

Alex-ID: agm005997047 · Space group: C2/m (#12)

Basic Information

Formula
InAg3Cl8
Alex-ID
agm005997047
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.14
ų
Cell a
7.4210
Å
Cell b
8.1671
Å
Cell c
7.2937
Å
α angle
118.13
°
β angle
90.00
°
γ angle
117.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAg3Cl8
In
1.00 · 8.3%
Ag
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.9917
eV/atom
Corrected total energy
-33.2551
eV
Raw total energy
-33.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.6127
Total magnetisation
1.7288
μB

Additional Information

Prototype ID

AB3C8_252_spg12

Decomposition

AgCl2 Ag3Cl4 InCl3

Computed at

2023-09-07 22:29:51.328280

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: agm005997047).

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 agm005997047
data_agm005997047
_cell_length_a     7.42099
_cell_length_b     8.16708
_cell_length_c     7.29370
_cell_angle_alpha  118.12775
_cell_angle_beta   89.99996
_cell_angle_gamma  117.02140
_cell_volume       334.13514
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.25584 0.51168 0.78072 1.00000
  Cl2 Cl 0.74416 0.48832 0.21928 1.00000
  Cl3 Cl 0.24108 0.99123 0.75622 1.00000
  Cl4 Cl 0.75015 0.99123 0.75622 1.00000
  Cl5 Cl 0.78468 0.56936 0.78765 1.00000
  Cl6 Cl 0.21532 0.43064 0.21235 1.00000
  Cl7 Cl 0.24985 0.00877 0.24378 1.00000
  Cl8 Cl 0.75892 0.00877 0.24378 1.00000
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