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K2Rb3InBr6

Alexandria ALEX

Alex-ID: agm004597232 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb3InBr6
Alex-ID
agm004597232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
483.15
ų
Cell a
4.8507
Å
Cell b
9.6906
Å
Cell c
10.8324
Å
α angle
102.86
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb3InBr6
K
2.00 · 16.7%
Rb
3.00 · 25.0%
In
1.00 · 8.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.5601
eV/atom
Corrected total energy
-36.6348
eV
Raw total energy
-36.6348
eV

Electronic Structure

Indirect band gap
3.2472
eV
Direct band gap
3.3047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3InBr4 KInBr2 RbBr

Computed at

2022-06-27 13:31:35.879698

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: agm004597232).

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 agm004597232
data_agm004597232
_cell_length_a     4.85069
_cell_length_b     9.69060
_cell_length_c     10.83236
_cell_angle_alpha  102.85654
_cell_angle_beta   102.93810
_cell_angle_gamma  90.00000
_cell_volume       483.15347
_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 0.83330 0.66718 0.66660 1.00000
  K2 K 0.16670 0.33282 0.33340 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83430 0.16661 0.66861 1.00000
  Rb3 Rb 0.16570 0.83339 0.33139 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.33540 0.90992 0.67079 1.00000
  Br2 Br 0.66913 0.57677 0.33827 1.00000
  Br3 Br 0.66460 0.09008 0.32921 1.00000
  Br4 Br 0.00305 0.24467 0.00609 1.00000
  Br5 Br 0.99695 0.75533 0.99391 1.00000
  Br6 Br 0.33087 0.42323 0.66173 1.00000
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