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KRb2Br3

Alexandria ALEX

Alex-ID: agm032205732 · Space group: C2/m (#12)

Basic Information

Formula
KRb2Br3
Alex-ID
agm032205732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
493.56
ų
Cell a
8.4547
Å
Cell b
8.4547
Å
Cell c
8.4520
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2Br3
K
2.00 · 16.7%
Rb
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.7457
eV/atom
Corrected total energy
-37.0608
eV
Raw total energy
-37.0607
eV

Electronic Structure

Indirect band gap
4.2435
eV
Direct band gap
4.2435
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

RbBr KBr

Computed at

2024-12-31 09:03:19

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: agm032205732).

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 agm032205732
data_agm032205732
_cell_length_a     8.45475
_cell_length_b     8.45475
_cell_length_c     8.45197
_cell_angle_alpha  80.37403
_cell_angle_beta   99.62597
_cell_angle_gamma  60.07871
_cell_volume       493.56391
_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 0.66688 0.66688 0.00000 1.00000
  K2 K 0.33312 0.33312 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.83496 0.83496 0.50000 1.00000
  Rb4 Rb 0.16504 0.16504 0.50000 1.00000
  Br1 Br 0.74029 0.25971 0.24173 1.00000
  Br2 Br 0.25971 0.74029 0.75827 1.00000
  Br3 Br 0.08079 0.57869 0.24225 1.00000
  Br4 Br 0.42131 0.91921 0.24225 1.00000
  Br5 Br 0.57869 0.08079 0.75775 1.00000
  Br6 Br 0.91921 0.42131 0.75775 1.00000
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