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KIn2AgCl8

Alexandria ALEX

Alex-ID: agm004890795 · Space group: I-4m2 (#119)

Basic Information

Formula
KIn2AgCl8
Alex-ID
agm004890795
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
412.75
ų
Cell a
8.2091
Å
Cell b
8.2091
Å
Cell c
8.2091
Å
α angle
104.04
°
β angle
104.04
°
γ angle
120.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn2AgCl8
K
1.00 · 8.3%
In
2.00 · 16.7%
Ag
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-1.4803
eV/atom
Corrected total energy
-37.2869
eV
Raw total energy
-37.2869
eV

Electronic Structure

Indirect band gap
2.9928
eV
Direct band gap
3.0471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_111_spg119

Decomposition

KInCl4 InCl3 AgCl

Computed at

2022-12-23 10:07:24.180493

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: agm004890795).

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 agm004890795
data_agm004890795
_cell_length_a     8.20907
_cell_length_b     8.20907
_cell_length_c     8.20907
_cell_angle_alpha  104.04181
_cell_angle_beta   104.04181
_cell_angle_gamma  120.98009
_cell_volume       412.75485
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.37421 0.04780 0.32641 1.00000
  Cl2 Cl 0.32326 0.51287 0.18962 1.00000
  Cl3 Cl 0.32326 0.13364 0.81038 1.00000
  Cl4 Cl 0.72140 0.04780 0.67359 1.00000
  Cl5 Cl 0.86636 0.67674 0.18962 1.00000
  Cl6 Cl 0.95220 0.27860 0.32641 1.00000
  Cl7 Cl 0.95220 0.62579 0.67359 1.00000
  Cl8 Cl 0.48713 0.67674 0.81038 1.00000
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