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K(AgBr2)2

Alexandria ALEX

Alex-ID: agm096190832 · Space group: Cm (#8)

Basic Information

Formula
K(AgBr2)2
Alex-ID
agm096190832
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
230.60
ų
Cell a
4.9401
Å
Cell b
5.9235
Å
Cell c
8.3102
Å
α angle
83.50
°
β angle
72.75
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgBr2)2
K
1.00 · 14.3%
Ag
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.6296
eV/atom
Corrected total energy
-17.9030
eV
Raw total energy
-17.9030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

KAgBr3 AgBr

Computed at

2025-04-10 21:28:55

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: agm096190832).

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 agm096190832
data_agm096190832
_cell_length_a     4.94007
_cell_length_b     5.92352
_cell_length_c     8.31024
_cell_angle_alpha  83.49530
_cell_angle_beta   72.74912
_cell_angle_gamma  90.02028
_cell_volume       230.59712
_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 0.71289 0.62361 0.93776 1.00000
  Ag1 Ag 0.04875 0.14522 0.25401 1.00000
  Ag2 Ag 0.46233 0.71923 0.42859 1.00000
  Br1 Br 0.02931 0.59782 0.29561 1.00000
  Br2 Br 0.32214 0.92244 0.71908 1.00000
  Br3 Br 0.60408 0.08615 0.14325 1.00000
  Br4 Br 0.32050 0.40553 0.72170 1.00000
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