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Cs3Rb2InBr6

Alexandria ALEX

Alex-ID: agm047460343 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb2InBr6
Alex-ID
agm047460343
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
545.85
ų
Cell a
8.7420
Å
Cell b
8.7420
Å
Cell c
8.7453
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb2InBr6
Cs
3.00 · 25.0%
Rb
2.00 · 16.7%
In
1.00 · 8.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.5760
eV/atom
Corrected total energy
-36.2228
eV
Raw total energy
-36.2228
eV

Electronic Structure

Indirect band gap
3.6118
eV
Direct band gap
3.6118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

RbBr CsBr InBr

Computed at

2024-12-10 13:56:41

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: agm047460343).

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 agm047460343
data_agm047460343
_cell_length_a     8.74204
_cell_length_b     8.74204
_cell_length_c     8.74526
_cell_angle_alpha  80.42935
_cell_angle_beta   99.57065
_cell_angle_gamma  59.99858
_cell_volume       545.85338
_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 0.16707 0.16707 0.50000 1.00000
  Cs2 Cs 0.83293 0.83293 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.33364 0.33364 0.00000 1.00000
  Rb2 Rb 0.66636 0.66636 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.40394 0.92262 0.23222 1.00000
  Br2 Br 0.24888 0.75112 0.76729 1.00000
  Br3 Br 0.59606 0.07738 0.76778 1.00000
  Br4 Br 0.07738 0.59606 0.23222 1.00000
  Br5 Br 0.75112 0.24888 0.23271 1.00000
  Br6 Br 0.92262 0.40394 0.76778 1.00000
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