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Rb4InBr5

Alexandria ALEX

Alex-ID: agm063759701 · Space group: C2/m (#12)

Basic Information

Formula
Rb4InBr5
Alex-ID
agm063759701
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.38
ų
Cell a
8.4989
Å
Cell b
8.4989
Å
Cell c
12.0113
Å
α angle
62.00
°
β angle
118.00
°
γ angle
146.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4InBr5
Rb
4.00 · 40.0%
In
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.5241
eV/atom
Corrected total energy
-30.2449
eV
Raw total energy
-30.2449
eV

Electronic Structure

Indirect band gap
3.3218
eV
Direct band gap
3.4364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_282_spg12

Decomposition

InBr RbBr

Computed at

2025-02-22 21:34:08

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: agm063759701).

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 agm063759701
data_agm063759701
_cell_length_a     8.49894
_cell_length_b     8.49894
_cell_length_c     12.01131
_cell_angle_alpha  61.99813
_cell_angle_beta   118.00187
_cell_angle_gamma  146.30996
_cell_volume       419.37520
_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
  Rb1 Rb 0.60069 0.39931 0.89792 1.00000
  Rb2 Rb 0.19947 0.80053 0.30296 1.00000
  Rb3 Rb 0.80053 0.19947 0.69704 1.00000
  Rb4 Rb 0.39931 0.60069 0.10208 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.19817 0.80183 0.79392 1.00000
  Br2 Br 0.80183 0.19817 0.20608 1.00000
  Br3 Br 0.40421 0.59579 0.59598 1.00000
  Br4 Br 0.00000 0.00000 0.00000 1.00000
  Br5 Br 0.59579 0.40421 0.40402 1.00000
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