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KAg2BrCl2

Alexandria ALEX

Alex-ID: agm004746478 · Space group: P2_1/m (#11)

Basic Information

Formula
KAg2BrCl2
Alex-ID
agm004746478
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.20
ų
Cell a
5.8863
Å
Cell b
6.9451
Å
Cell c
9.8312
Å
α angle
111.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2BrCl2
K
2.00 · 16.7%
Ag
4.00 · 33.3%
Br
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.0773
eV/atom
Corrected total energy
-34.8982
eV
Raw total energy
-34.8982
eV

Electronic Structure

Indirect band gap
2.1157
eV
Direct band gap
2.1236
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_313_spg11

Decomposition

K2AgCl3 AgBr AgCl

Computed at

2022-07-13 15:58:25.746443

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: agm004746478).

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 agm004746478
data_agm004746478
_cell_length_a     5.88634
_cell_length_b     6.94513
_cell_length_c     9.83120
_cell_angle_alpha  111.40075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.20157
_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 0.75000 0.36214 0.60943 1.00000
  K2 K 0.25000 0.63786 0.39057 1.00000
  Ag1 Ag 0.50243 0.08526 0.16209 1.00000
  Ag2 Ag 0.99757 0.08526 0.16209 1.00000
  Ag3 Ag 0.00243 0.91474 0.83791 1.00000
  Ag4 Ag 0.49757 0.91474 0.83791 1.00000
  Br1 Br 0.25000 0.26314 0.98756 1.00000
  Br2 Br 0.75000 0.73686 0.01244 1.00000
  Cl1 Cl 0.25000 0.07531 0.37530 1.00000
  Cl2 Cl 0.25000 0.57989 0.69346 1.00000
  Cl3 Cl 0.75000 0.92469 0.62470 1.00000
  Cl4 Cl 0.75000 0.42011 0.30654 1.00000
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