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Rb2InBr3

Alexandria ALEX

Alex-ID: agm037726240 · Space group: Immm (#71)

Basic Information

Formula
Rb2InBr3
Alex-ID
agm037726240
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.34
ų
Cell a
8.4460
Å
Cell b
8.4460
Å
Cell c
8.4460
Å
α angle
146.34
°
β angle
131.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InBr3
Rb
2.00 · 33.3%
In
1.00 · 16.7%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.3759
eV/atom
Corrected total energy
-17.9789
eV
Raw total energy
-17.9789
eV

Electronic Structure

Indirect band gap
3.0509
eV
Direct band gap
3.1451
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_900_spg71

Decomposition

InBr RbBr

Computed at

2025-04-15 04:16:53

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: agm037726240).

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 agm037726240
data_agm037726240
_cell_length_a     8.44603
_cell_length_b     8.44603
_cell_length_c     8.44603
_cell_angle_alpha  146.34496
_cell_angle_beta   131.87747
_cell_angle_gamma  60.00469
_cell_volume       246.33689
_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 0.83336 0.83336 0.00000 1.00000
  Rb2 Rb 0.16664 0.16664 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.33972 0.83972 0.50000 1.00000
  Br2 Br 0.66028 0.16028 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
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