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K4RbIn3Br8

Alexandria ALEX

Alex-ID: agm084529397 · Space group: R-3m (#166)

Basic Information

Formula
K4RbIn3Br8
Alex-ID
agm084529397
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
611.03
ų
Cell a
9.5153
Å
Cell b
9.5153
Å
Cell c
9.5153
Å
α angle
60.13
°
β angle
60.13
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4RbIn3Br8
K
4.00 · 25.0%
Rb
1.00 · 6.3%
In
3.00 · 18.8%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.3252
eV/atom
Corrected total energy
-48.2715
eV
Raw total energy
-48.2715
eV

Electronic Structure

Indirect band gap
2.9670
eV
Direct band gap
2.9830
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

K3InBr4 KInBr2 RbBr

Computed at

2025-03-01 06:11:50

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: agm084529397).

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 agm084529397
data_agm084529397
_cell_length_a     9.51526
_cell_length_b     9.51526
_cell_length_c     9.51526
_cell_angle_alpha  60.13383
_cell_angle_beta   60.13383
_cell_angle_gamma  60.13383
_cell_volume       611.02785
_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 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.74453 0.25417 0.25417 1.00000
  Br2 Br 0.25547 0.74583 0.74583 1.00000
  Br3 Br 0.25417 0.25417 0.74453 1.00000
  Br4 Br 0.74583 0.74583 0.25547 1.00000
  Br5 Br 0.25417 0.74453 0.25417 1.00000
  Br6 Br 0.74583 0.25547 0.74583 1.00000
  Br7 Br 0.25094 0.25094 0.25094 1.00000
  Br8 Br 0.74906 0.74906 0.74906 1.00000
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