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KAl2AgCl8

Alexandria ALEX

Alex-ID: agm004883565 · Space group: R-3 (#148)

Basic Information

Formula
KAl2AgCl8
Alex-ID
agm004883565
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
341.89
ų
Cell a
6.4741
Å
Cell b
6.4741
Å
Cell c
10.1335
Å
α angle
71.37
°
β angle
71.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2AgCl8
K
1.00 · 8.3%
Al
2.00 · 16.7%
Ag
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-1.8544
eV/atom
Corrected total energy
-43.7280
eV
Raw total energy
-43.7280
eV

Electronic Structure

Indirect band gap
3.7045
eV
Direct band gap
3.8034
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

AlAgCl4 KAlCl4

Computed at

2022-08-10 04:36:03.619527

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: agm004883565).

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 agm004883565
data_agm004883565
_cell_length_a     6.47406
_cell_length_b     6.47406
_cell_length_c     10.13353
_cell_angle_alpha  71.37109
_cell_angle_beta   71.37109
_cell_angle_gamma  60.00000
_cell_volume       341.89122
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.25044 0.25044 0.24868 1.00000
  Al2 Al 0.74956 0.74956 0.75132 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17412 0.17412 0.47763 1.00000
  Cl2 Cl 0.58532 0.28676 0.17853 1.00000
  Cl3 Cl 0.82588 0.82588 0.52237 1.00000
  Cl4 Cl 0.94939 0.58532 0.17853 1.00000
  Cl5 Cl 0.05061 0.41468 0.82147 1.00000
  Cl6 Cl 0.28676 0.94939 0.17853 1.00000
  Cl7 Cl 0.71324 0.05061 0.82147 1.00000
  Cl8 Cl 0.41468 0.71324 0.82147 1.00000
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