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Rb4Sn3Cl10

Alexandria ALEX

Alex-ID: agm005585322 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb4Sn3Cl10
Alex-ID
agm005585322
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
613.27
ų
Cell a
5.6111
Å
Cell b
5.6111
Å
Cell c
19.8784
Å
α angle
98.11
°
β angle
98.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sn3Cl10
Rb
4.00 · 23.5%
Sn
3.00 · 17.6%
Cl
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.8079
eV/atom
Corrected total energy
-59.1519
eV
Raw total energy
-59.1519
eV

Electronic Structure

Indirect band gap
1.2192
eV
Direct band gap
1.2192
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

Rb6SnCl8 RbSnCl3

Computed at

2023-06-09 01:20:19.711367

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: agm005585322).

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 agm005585322
data_agm005585322
_cell_length_a     5.61110
_cell_length_b     5.61110
_cell_length_c     19.87839
_cell_angle_alpha  98.11357
_cell_angle_beta   98.11357
_cell_angle_gamma  89.99999
_cell_volume       613.26648
_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 0.56725 0.56725 0.13449 1.00000
  Rb2 Rb 0.43275 0.43275 0.86551 1.00000
  Rb3 Rb 0.29960 0.29960 0.59921 1.00000
  Rb4 Rb 0.70040 0.70040 0.40079 1.00000
  Sn1 Sn 0.14654 0.14654 0.29309 1.00000
  Sn2 Sn 0.85346 0.85346 0.70691 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.14529 0.64529 0.29059 1.00000
  Cl2 Cl 0.07160 0.07160 0.14320 1.00000
  Cl3 Cl 0.64529 0.14529 0.29059 1.00000
  Cl4 Cl 0.85471 0.35471 0.70941 1.00000
  Cl5 Cl 0.35471 0.85471 0.70941 1.00000
  Cl6 Cl 0.92840 0.92840 0.85680 1.00000
  Cl7 Cl 0.21614 0.21614 0.43228 1.00000
  Cl8 Cl 0.78386 0.78386 0.56772 1.00000
  Cl9 Cl 0.00000 0.50000 0.00000 1.00000
  Cl10 Cl 0.50000 0.00000 0.00000 1.00000
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