Navigation

HEAS Data Platform · Materials Science Database

Cs2Rb3InBr6

Alexandria ALEX

Alex-ID: agm045863532 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb3InBr6
Alex-ID
agm045863532
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
533.72
ų
Cell a
8.6778
Å
Cell b
8.6778
Å
Cell c
8.6788
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb3InBr6
Cs
2.00 · 16.7%
Rb
3.00 · 25.0%
In
1.00 · 8.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.5688
eV/atom
Corrected total energy
-36.2486
eV
Raw total energy
-36.2486
eV

Electronic Structure

Indirect band gap
3.7157
eV
Direct band gap
3.7284
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

RbBr CsBr InBr

Computed at

2025-01-04 00:25:20

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: agm045863532).

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 agm045863532
data_agm045863532
_cell_length_a     8.67779
_cell_length_b     8.67779
_cell_length_c     8.67883
_cell_angle_alpha  80.39653
_cell_angle_beta   99.60347
_cell_angle_gamma  60.02525
_cell_volume       533.71915
_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
  Cs1 Cs 0.33344 0.33344 0.00000 1.00000
  Cs2 Cs 0.66656 0.66656 0.00000 1.00000
  Rb1 Rb 0.16724 0.16724 0.50000 1.00000
  Rb2 Rb 0.83276 0.83276 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.40363 0.91455 0.25610 1.00000
  Br2 Br 0.23209 0.76791 0.74720 1.00000
  Br3 Br 0.59637 0.08545 0.74390 1.00000
  Br4 Br 0.08545 0.59637 0.25610 1.00000
  Br5 Br 0.76791 0.23209 0.25280 1.00000
  Br6 Br 0.91455 0.40363 0.74390 1.00000
Get direct link