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KAgBr3

Alexandria ALEX

Alex-ID: agm003083316 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
KAgBr3
Alex-ID
agm003083316
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
701.88
ų
Cell a
9.9753
Å
Cell b
9.9753
Å
Cell c
9.9753
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgBr3
K
4.00 · 20.0%
Br
12.00 · 60.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.7609
eV/atom
Corrected total energy
-51.1057
eV
Raw total energy
-51.1057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

KAgBr3

Computed at

2015-10-01 17:47:46

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: agm003083316).

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 agm003083316
data_agm003083316
_cell_length_a     9.97528
_cell_length_b     9.97528
_cell_length_c     9.97528
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       701.87641
_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 0.12500 0.12500 0.12500 1.00000
  K2 K 0.12500 0.62500 0.12500 1.00000
  K3 K 0.62500 0.12500 0.12500 1.00000
  K4 K 0.12500 0.12500 0.62500 1.00000
  Br1 Br 0.70755 0.29245 0.29245 1.00000
  Br2 Br 0.95755 0.54245 0.54245 1.00000
  Br3 Br 0.54245 0.54245 0.95755 1.00000
  Br4 Br 0.54245 0.95755 0.95755 1.00000
  Br5 Br 0.95755 0.54245 0.95755 1.00000
  Br6 Br 0.70755 0.29245 0.70755 1.00000
  Br7 Br 0.54245 0.95755 0.54245 1.00000
  Br8 Br 0.95755 0.95755 0.54245 1.00000
  Br9 Br 0.29245 0.70755 0.29245 1.00000
  Br10 Br 0.29245 0.70755 0.70755 1.00000
  Br11 Br 0.29245 0.29245 0.70755 1.00000
  Br12 Br 0.70755 0.70755 0.29245 1.00000
  Ag1 Ag 0.62500 0.62500 0.62500 1.00000
  Ag2 Ag 0.62500 0.12500 0.62500 1.00000
  Ag3 Ag 0.12500 0.62500 0.62500 1.00000
  Ag4 Ag 0.62500 0.62500 0.12500 1.00000
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