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RbIn2SnBr5

Alexandria ALEX

Alex-ID: agm005151297 · Space group: Cmc2_1 (#36)

Basic Information

Formula
RbIn2SnBr5
Alex-ID
agm005151297
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
748.60
ų
Cell a
4.5184
Å
Cell b
9.8417
Å
Cell c
17.2960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn2SnBr5
Rb
2.00 · 11.1%
In
4.00 · 22.2%
Sn
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.9051
eV/atom
Corrected total energy
-54.0397
eV
Raw total energy
-54.0397
eV

Electronic Structure

Indirect band gap
1.9997
eV
Direct band gap
2.0994
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_215_spg36

Decomposition

InBr RbSnBr3

Computed at

2023-01-21 06:43:15.701595

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: agm005151297).

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 agm005151297
data_agm005151297
_cell_length_a     4.51842
_cell_length_b     9.84173
_cell_length_c     17.29602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.27081
_cell_volume       748.59804
_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 0.56241 0.12483 0.93064 1.00000
  Rb2 Rb 0.43759 0.87517 0.43064 1.00000
  In1 In 0.85026 0.70053 0.75095 1.00000
  In2 In 0.05179 0.10358 0.65358 1.00000
  In3 In 0.14974 0.29947 0.25095 1.00000
  In4 In 0.94821 0.89642 0.15358 1.00000
  Sn1 Sn 0.74325 0.48651 0.54005 1.00000
  Sn2 Sn 0.25675 0.51349 0.04005 1.00000
  Br1 Br 0.40791 0.81582 0.02757 1.00000
  Br2 Br 0.74249 0.48498 0.92378 1.00000
  Br3 Br 0.46714 0.93428 0.76628 1.00000
  Br4 Br 0.23512 0.47025 0.66106 1.00000
  Br5 Br 0.90281 0.80562 0.57006 1.00000
  Br6 Br 0.59209 0.18418 0.52757 1.00000
  Br7 Br 0.25751 0.51502 0.42378 1.00000
  Br8 Br 0.53286 0.06572 0.26628 1.00000
  Br9 Br 0.76488 0.52975 0.16106 1.00000
  Br10 Br 0.09719 0.19438 0.07006 1.00000
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