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KBr3

Alexandria ALEX

Alex-ID: agm078072091 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KBr3
Alex-ID
agm078072091
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
391.71
ų
Cell a
5.3905
Å
Cell b
5.3905
Å
Cell c
15.5657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBr3
K
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.8841
eV/atom
Corrected total energy
-19.3146
eV
Raw total energy
-19.3146
eV

Electronic Structure

Indirect band gap
1.9382
eV
Direct band gap
1.9382
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5545_spg194

Decomposition

KBr3

Computed at

2025-01-09 15:43:24

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: agm078072091).

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 agm078072091
data_agm078072091
_cell_length_a     5.39055
_cell_length_b     5.39055
_cell_length_c     15.56565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.70938
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33333 0.66667 0.58479 1.00000
  Br2 Br 0.66667 0.33333 0.41521 1.00000
  Br3 Br 0.66667 0.33333 0.08479 1.00000
  Br4 Br 0.33333 0.66667 0.91521 1.00000
  Br5 Br 0.33333 0.66667 0.75000 1.00000
  Br6 Br 0.66667 0.33333 0.25000 1.00000
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