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RbSnBr3

Alexandria ALEX

Alex-ID: agm077889587 · Space group: Pm (#6)

Basic Information

Formula
RbSnBr3
Alex-ID
agm077889587
Elements
3
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
209.33
ų
Cell a
5.9656
Å
Cell b
5.8947
Å
Cell c
5.9786
Å
α angle
90.00
°
β angle
95.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnBr3
Rb
1.00 · 20.0%
Sn
1.00 · 20.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.1676
eV/atom
Corrected total energy
-15.8268
eV
Raw total energy
-15.8268
eV

Electronic Structure

Indirect band gap
0.9292
eV
Direct band gap
0.9292
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1064_spg1

Decomposition

RbSnBr3

Computed at

2025-04-14 23:40:07

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: agm077889587).

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 agm077889587
data_agm077889587
_cell_length_a     5.96561
_cell_length_b     5.89468
_cell_length_c     5.97859
_cell_angle_alpha  90.00000
_cell_angle_beta   95.34046
_cell_angle_gamma  90.00000
_cell_volume       209.32680
_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 0.02915 0.00000 0.82413 1.00000
  Sn1 Sn 0.46040 0.50000 0.42229 1.00000
  Br1 Br 0.40593 0.50000 0.95400 1.00000
  Br2 Br 0.93576 0.50000 0.45170 1.00000
  Br3 Br 0.46330 0.00000 0.45567 1.00000
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