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Rb3Zn3Sn8

Alexandria ALEX

Alex-ID: agm005686746 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Zn3Sn8
Alex-ID
agm005686746
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.56
ų
Cell a
4.5601
Å
Cell b
9.7156
Å
Cell c
11.6578
Å
α angle
62.63
°
β angle
78.72
°
γ angle
76.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Zn3Sn8
Rb
3.00 · 21.4%
Zn
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.0619
eV/atom
Corrected total energy
-39.6265
eV
Raw total energy
-39.6265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

RbSn2 Rb4Sn23 Zn

Computed at

2023-06-29 12:27:37.911408

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: agm005686746).

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 agm005686746
data_agm005686746
_cell_length_a     4.56012
_cell_length_b     9.71558
_cell_length_c     11.65782
_cell_angle_alpha  62.63050
_cell_angle_beta   78.72128
_cell_angle_gamma  76.42721
_cell_volume       443.55828
_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 0.28369 0.75582 0.67680 1.00000
  Rb2 Rb 0.71631 0.24418 0.32320 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66559 0.71995 0.94887 1.00000
  Zn3 Zn 0.33441 0.28005 0.05113 1.00000
  Sn1 Sn 0.11129 0.18865 0.58878 1.00000
  Sn2 Sn 0.88871 0.81136 0.41122 1.00000
  Sn3 Sn 0.82135 0.43999 0.91731 1.00000
  Sn4 Sn 0.17865 0.56001 0.08269 1.00000
  Sn5 Sn 0.54088 0.65429 0.26396 1.00000
  Sn6 Sn 0.45912 0.34571 0.73604 1.00000
  Sn7 Sn 0.38943 0.97370 0.24745 1.00000
  Sn8 Sn 0.61057 0.02630 0.75255 1.00000
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