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RbSnBr3

Alexandria ALEX

Alex-ID: agm003048890 · Space group: P4mm (#99)

Basic Information

Formula
RbSnBr3
Alex-ID
agm003048890
Elements
3
Sites
5
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
214.94
ų
Cell a
5.0108
Å
Cell b
5.0108
Å
Cell c
8.5603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.2270
eV/atom
Formation energy
-0.9663
eV/atom
Corrected total energy
-14.8204
eV
Raw total energy
-14.8204
eV

Electronic Structure

Indirect band gap
1.6868
eV
Direct band gap
1.8981
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_119_spg99

Decomposition

RbSnBr3

Computed at

2023-03-24 11:31:55.770587

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: agm003048890).

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 agm003048890
data_agm003048890
_cell_length_a     5.01082
_cell_length_b     5.01082
_cell_length_c     8.56035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.93620
_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
  Br1 Br 0.00000 0.00000 0.75425 1.00000
  Br2 Br 0.50000 0.00000 0.39837 1.00000
  Br3 Br 0.00000 0.50000 0.39837 1.00000
  Sn1 Sn 0.50000 0.50000 0.58182 1.00000
  Rb1 Rb 0.00000 0.00000 0.13092 1.00000
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