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Rb3Cu2Sn7

Alexandria ALEX

Alex-ID: agm024358286 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Cu2Sn7
Alex-ID
agm024358286
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.48
ų
Cell a
9.5145
Å
Cell b
9.5145
Å
Cell c
9.5145
Å
α angle
44.48
°
β angle
44.48
°
γ angle
44.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Cu2Sn7
Rb
3.00 · 25.0%
Cu
2.00 · 16.7%
Sn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-40.4464
eV
Raw total energy
-40.4464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

RbSn2 Rb4Sn23 Cu

Computed at

2025-05-16 00:39:41

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: agm024358286).

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 agm024358286
data_agm024358286
_cell_length_a     9.51446
_cell_length_b     9.51446
_cell_length_c     9.51446
_cell_angle_alpha  44.48366
_cell_angle_beta   44.48366
_cell_angle_gamma  44.48366
_cell_volume       384.48445
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.14954 0.14954 0.14954 1.00000
  Rb3 Rb 0.85046 0.85046 0.85046 1.00000
  Cu1 Cu 0.31882 0.31882 0.31882 1.00000
  Cu2 Cu 0.68118 0.68118 0.68118 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.10772 0.54303 0.54303 1.00000
  Sn3 Sn 0.54303 0.54303 0.10772 1.00000
  Sn4 Sn 0.54303 0.10772 0.54303 1.00000
  Sn5 Sn 0.89228 0.45697 0.45697 1.00000
  Sn6 Sn 0.45697 0.89228 0.45697 1.00000
  Sn7 Sn 0.45697 0.45697 0.89228 1.00000
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