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K3Br

Alexandria ALEX

Alex-ID: agm005495259 · Space group: Pmmn (#59)

Basic Information

Formula
K3Br
Alex-ID
agm005495259
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
462.58
ų
Cell a
4.3654
Å
Cell b
8.8287
Å
Cell c
12.0022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Br
K
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.7662
eV/atom
Corrected total energy
-16.0882
eV
Raw total energy
-16.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.9384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_56_spg59

Decomposition

KBr K

Computed at

2023-03-18 23:40:14.340139

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: agm005495259).

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 agm005495259
data_agm005495259
_cell_length_a     4.36545
_cell_length_b     8.82871
_cell_length_c     12.00216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.57838
_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 0.00000 0.49906 1.00000
  K2 K 0.00000 0.50000 0.50094 1.00000
  K3 K 0.00000 0.74868 0.17795 1.00000
  K4 K 0.00000 0.25132 0.17795 1.00000
  K5 K 0.50000 0.24868 0.82205 1.00000
  K6 K 0.50000 0.75132 0.82205 1.00000
  Br1 Br 0.00000 0.00000 0.71389 1.00000
  Br2 Br 0.50000 0.50000 0.28611 1.00000
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