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Rb2In3Br8

Alexandria ALEX

Alex-ID: agm005617153 · Space group: C2/m (#12)

Basic Information

Formula
Rb2In3Br8
Alex-ID
agm005617153
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.13
ų
Cell a
7.6065
Å
Cell b
8.0668
Å
Cell c
8.9818
Å
α angle
94.47
°
β angle
90.00
°
γ angle
118.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In3Br8
Rb
2.00 · 15.4%
In
3.00 · 23.1%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.0416
eV/atom
Corrected total energy
-37.1683
eV
Raw total energy
-37.1683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_309_spg12

Decomposition

RbInBr3 In2Br3 RbInBr4

Computed at

2023-06-15 14:53:18.764525

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: agm005617153).

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 agm005617153
data_agm005617153
_cell_length_a     7.60651
_cell_length_b     8.06683
_cell_length_c     8.98178
_cell_angle_alpha  94.46908
_cell_angle_beta   90.00000
_cell_angle_gamma  118.12963
_cell_volume       484.12738
_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 0.69809 0.39618 0.61656 1.00000
  Rb2 Rb 0.30191 0.60382 0.38344 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.21253 1.00000 0.00000 1.00000
  In3 In 0.78747 0.00000 1.00000 1.00000
  Br1 Br 0.37501 0.75002 0.03408 1.00000
  Br2 Br 0.62499 0.24998 0.96592 1.00000
  Br3 Br 0.84441 0.68881 0.30823 1.00000
  Br4 Br 0.15559 0.31119 0.69177 1.00000
  Br5 Br 0.82999 0.15815 0.32860 1.00000
  Br6 Br 0.32816 0.15815 0.32860 1.00000
  Br7 Br 0.67184 0.84185 0.67140 1.00000
  Br8 Br 0.17001 0.84185 0.67140 1.00000
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