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Rb4Cu3SnBr12

Alexandria ALEX

Alex-ID: agm004704875 · Space group: Im-3m (#229)

Basic Information

Formula
Rb4Cu3SnBr12
Alex-ID
agm004704875
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
607.97
ų
Cell a
9.2435
Å
Cell b
9.2435
Å
Cell c
9.2435
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cu3SnBr12
Rb
4.00 · 20.0%
Cu
3.00 · 15.0%
Sn
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.9316
eV/atom
Corrected total energy
-59.0597
eV
Raw total energy
-59.0597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3123
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

Rb(CuBr2)2 Rb2SnBr6 RbCuBr2

Computed at

2022-07-03 11:42:20.479106

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: agm004704875).

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 agm004704875
data_agm004704875
_cell_length_a     9.24347
_cell_length_b     9.24347
_cell_length_c     9.24347
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       607.97120
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25000 0.50000 0.75000 1.00000
  Br2 Br 0.74586 1.00000 0.74586 1.00000
  Br3 Br 0.25414 0.00000 0.25414 1.00000
  Br4 Br 0.75000 0.50000 0.25000 1.00000
  Br5 Br 0.74586 0.74586 1.00000 1.00000
  Br6 Br 0.25414 0.25414 0.00000 1.00000
  Br7 Br 0.75000 0.25000 0.50000 1.00000
  Br8 Br 0.25000 0.75000 0.50000 1.00000
  Br9 Br 0.50000 0.25000 0.75000 1.00000
  Br10 Br 1.00000 0.74586 0.74586 1.00000
  Br11 Br 0.50000 0.75000 0.25000 1.00000
  Br12 Br 0.00000 0.25414 0.25414 1.00000
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