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RbY(SnBr4)2

Alexandria ALEX

Alex-ID: agm013298751 · Space group: P2/m (#10)

Basic Information

Formula
RbY(SnBr4)2
Alex-ID
agm013298751
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
502.22
ų
Cell a
7.5245
Å
Cell b
8.7545
Å
Cell c
7.6243
Å
α angle
90.00
°
β angle
90.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY(SnBr4)2
Rb
1.00 · 8.3%
Y
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.3224
eV/atom
Corrected total energy
-44.6881
eV
Raw total energy
-44.6881
eV

Electronic Structure

Indirect band gap
2.7224
eV
Direct band gap
2.7922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_163_spg2

Decomposition

RbYSnBr6 SnBr2

Computed at

2024-12-20 21:37:58

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: agm013298751).

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 agm013298751
data_agm013298751
_cell_length_a     7.52449
_cell_length_b     8.75453
_cell_length_c     7.62435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.48432
_cell_angle_gamma  90.00000
_cell_volume       502.22360
_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 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.74401 0.50000 1.00000
  Sn2 Sn 0.50000 0.25599 0.50000 1.00000
  Br1 Br 0.70728 0.22684 0.16636 1.00000
  Br2 Br 0.72084 0.00000 0.70176 1.00000
  Br3 Br 0.29272 0.22684 0.83364 1.00000
  Br4 Br 0.29272 0.77316 0.83364 1.00000
  Br5 Br 0.27916 0.00000 0.29824 1.00000
  Br6 Br 0.70728 0.77316 0.16636 1.00000
  Br7 Br 0.26595 0.50000 0.38378 1.00000
  Br8 Br 0.73405 0.50000 0.61622 1.00000
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