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HEAS Data Platform · Materials Science Database

Rb12Sn3Br5

Alexandria ALEX

Alex-ID: agm001817992 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Rb12Sn3Br5
Alex-ID
agm001817992
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
4,648.18
ų
Cell a
18.2096
Å
Cell b
18.2096
Å
Cell c
18.2096
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Sn3Br5
Sn
12.00 · 15.0%
Br
20.00 · 25.0%
Rb
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.7910
eV/atom
Corrected total energy
-191.2189
eV
Raw total energy
-191.2189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.1084
Total magnetisation
20.2102
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

RbSn Rb RbBr

Computed at

2021-07-26 12:13:12.685965

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: agm001817992).

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 agm001817992
data_agm001817992
_cell_length_a     18.20964
_cell_length_b     18.20964
_cell_length_c     18.20964
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       4648.17572
_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
  Sn1 Sn 0.75000 0.37500 0.12500 1.00000
  Sn2 Sn 0.87500 0.75000 0.12500 1.00000
  Sn3 Sn 0.37500 0.75000 0.62500 1.00000
  Sn4 Sn 0.25000 0.12500 0.37500 1.00000
  Sn5 Sn 0.87500 0.12500 0.25000 1.00000
  Sn6 Sn 0.37500 0.62500 0.25000 1.00000
  Sn7 Sn 0.62500 0.37500 0.75000 1.00000
  Sn8 Sn 0.12500 0.87500 0.75000 1.00000
  Sn9 Sn 0.75000 0.87500 0.62500 1.00000
  Sn10 Sn 0.62500 0.25000 0.37500 1.00000
  Sn11 Sn 0.12500 0.25000 0.87500 1.00000
  Sn12 Sn 0.25000 0.62500 0.87500 1.00000
  Br1 Br 0.12500 0.37500 0.25000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.37500 0.25000 0.12500 1.00000
  Br5 Br 0.50000 0.00000 0.50000 1.00000
  Br6 Br 0.50000 0.50000 0.00000 1.00000
  Br7 Br 0.12500 0.75000 0.37500 1.00000
  Br8 Br 0.75000 0.12500 0.87500 1.00000
  Br9 Br 0.75000 0.62500 0.37500 1.00000
  Br10 Br 0.37500 0.12500 0.75000 1.00000
  Br11 Br 0.62500 0.87500 0.25000 1.00000
  Br12 Br 0.50000 0.50000 0.50000 1.00000
  Br13 Br 0.50000 0.00000 0.00000 1.00000
  Br14 Br 0.00000 0.00000 0.50000 1.00000
  Br15 Br 0.25000 0.37500 0.62500 1.00000
  Br16 Br 0.25000 0.87500 0.12500 1.00000
  Br17 Br 0.00000 0.50000 0.50000 1.00000
  Br18 Br 0.87500 0.25000 0.62500 1.00000
  Br19 Br 0.62500 0.75000 0.87500 1.00000
  Br20 Br 0.87500 0.62500 0.75000 1.00000
  Rb1 Rb 0.71825 0.13341 0.04637 1.00000
  Rb2 Rb 0.32812 0.54637 0.41296 1.00000
  Rb3 Rb 0.95363 0.36659 0.28175 1.00000
  Rb4 Rb 0.54637 0.21825 0.13341 1.00000
  Rb5 Rb 0.58484 0.71825 0.67188 1.00000
  Rb6 Rb 0.95363 0.58704 0.17188 1.00000
  Rb7 Rb 0.32812 0.78175 0.41516 1.00000
  Rb8 Rb 0.08704 0.91516 0.13341 1.00000
  Rb9 Rb 0.58704 0.95363 0.67188 1.00000
  Rb10 Rb 0.71825 0.58484 0.17188 1.00000
  Rb11 Rb 0.78175 0.45363 0.36659 1.00000
  Rb12 Rb 0.82812 0.91296 0.04637 1.00000
  Rb13 Rb 0.13341 0.71825 0.54637 1.00000
  Rb14 Rb 0.36659 0.41296 0.08484 1.00000
  Rb15 Rb 0.08484 0.91296 0.36659 1.00000
  Rb16 Rb 0.41516 0.13341 0.58704 1.00000
  Rb17 Rb 0.08484 0.17188 0.21825 1.00000
  Rb18 Rb 0.45363 0.67188 0.08704 1.00000
  Rb19 Rb 0.82812 0.91516 0.28175 1.00000
  Rb20 Rb 0.13341 0.41516 0.08704 1.00000
  Rb21 Rb 0.36659 0.95363 0.78175 1.00000
  Rb22 Rb 0.58704 0.63341 0.41516 1.00000
  Rb23 Rb 0.91296 0.82812 0.54637 1.00000
  Rb24 Rb 0.78175 0.32812 0.91516 1.00000
  Rb25 Rb 0.41296 0.36659 0.58484 1.00000
  Rb26 Rb 0.08704 0.17188 0.45363 1.00000
  Rb27 Rb 0.21825 0.67188 0.08484 1.00000
  Rb28 Rb 0.17188 0.08484 0.71825 1.00000
  Rb29 Rb 0.63341 0.04637 0.21825 1.00000
  Rb30 Rb 0.86659 0.58484 0.91296 1.00000
  Rb31 Rb 0.54637 0.32812 0.91296 1.00000
  Rb32 Rb 0.58484 0.86659 0.41296 1.00000
  Rb33 Rb 0.91516 0.82812 0.78175 1.00000
  Rb34 Rb 0.91516 0.08704 0.63341 1.00000
  Rb35 Rb 0.86659 0.28175 0.45363 1.00000
  Rb36 Rb 0.17188 0.08704 0.95363 1.00000
  Rb37 Rb 0.63341 0.58704 0.91516 1.00000
  Rb38 Rb 0.41296 0.04637 0.32812 1.00000
  Rb39 Rb 0.28175 0.41516 0.82812 1.00000
  Rb40 Rb 0.21825 0.54637 0.63341 1.00000
  Rb41 Rb 0.91296 0.08484 0.86659 1.00000
  Rb42 Rb 0.67188 0.21825 0.58484 1.00000
  Rb43 Rb 0.45363 0.78175 0.86659 1.00000
  Rb44 Rb 0.04637 0.41296 0.82812 1.00000
  Rb45 Rb 0.41516 0.28175 0.32812 1.00000
  Rb46 Rb 0.04637 0.63341 0.71825 1.00000
  Rb47 Rb 0.67188 0.45363 0.58704 1.00000
  Rb48 Rb 0.28175 0.86659 0.95363 1.00000
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