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In2AgCl8

Alexandria ALEX

Alex-ID: agm003523701 · Space group: C2/m (#12)

Basic Information

Formula
In2AgCl8
Alex-ID
agm003523701
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.93
ų
Cell a
6.8665
Å
Cell b
7.7833
Å
Cell c
7.7833
Å
α angle
71.74
°
β angle
88.97
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2AgCl8
In
2.00 · 18.2%
Ag
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.2553
eV/atom
Corrected total energy
-32.2296
eV
Raw total energy
-32.2296
eV

Electronic Structure

Indirect band gap
0.4481
eV
Direct band gap
0.4868
eV
DOS at Fermi level
0.6324
Total magnetisation
1.0669
μB

Additional Information

Prototype ID

AB2C8_351_spg12

Decomposition

AgCl2 InCl3

Computed at

2022-03-13 23:16:35.780858

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: agm003523701).

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 agm003523701
data_agm003523701
_cell_length_a     6.86648
_cell_length_b     7.78335
_cell_length_c     7.78335
_cell_angle_alpha  71.74205
_cell_angle_beta   88.96674
_cell_angle_gamma  88.96674
_cell_volume       394.93472
_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 0.32850 0.21607 0.21607 1.00000
  In2 In 0.67150 0.78393 0.78393 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.82567 0.08447 0.70563 1.00000
  Cl2 Cl 0.17433 0.29437 0.91553 1.00000
  Cl3 Cl 0.67001 0.18841 0.18841 1.00000
  Cl4 Cl 0.32999 0.81159 0.81159 1.00000
  Cl5 Cl 0.82567 0.70563 0.08447 1.00000
  Cl6 Cl 0.17433 0.91553 0.29437 1.00000
  Cl7 Cl 0.22158 0.39226 0.39226 1.00000
  Cl8 Cl 0.77842 0.60774 0.60774 1.00000
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