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KAgBr3

Alexandria ALEX

Alex-ID: agm003083321 · Space group: Cmcm (#63)

Basic Information

Formula
KAgBr3
Alex-ID
agm003083321
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.09
ų
Cell a
9.7506
Å
Cell b
9.7506
Å
Cell c
6.7825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgBr3
K
2.00 · 20.0%
Br
6.00 · 60.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-0.5908
eV/atom
Corrected total energy
-23.8517
eV
Raw total energy
-23.8517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1366_spg63

Decomposition

KAgBr3

Computed at

2023-03-26 01:12:42.811421

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: agm003083321).

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 agm003083321
data_agm003083321
_cell_length_a     9.75064
_cell_length_b     9.75064
_cell_length_c     6.78251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.17048
_cell_volume       340.08807
_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 0.15191 0.84809 0.25000 1.00000
  K2 K 0.84809 0.15191 0.75000 1.00000
  Br1 Br 0.56976 0.93215 0.25000 1.00000
  Br2 Br 0.06785 0.43024 0.25000 1.00000
  Br3 Br 0.93215 0.56976 0.75000 1.00000
  Br4 Br 0.43024 0.06785 0.75000 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.47411 0.52589 0.25000 1.00000
  Ag2 Ag 0.52589 0.47411 0.75000 1.00000
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