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Rb8Sn6Hg

Alexandria ALEX

Alex-ID: agm072145135 · Space group: R-3 (#148)

Basic Information

Formula
Rb8Sn6Hg
Alex-ID
agm072145135
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
813.70
ų
Cell a
9.3382
Å
Cell b
9.3382
Å
Cell c
9.3382
Å
α angle
88.70
°
β angle
88.70
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Sn6Hg
Rb
8.00 · 53.3%
Sn
6.00 · 40.0%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-34.0643
eV
Raw total energy
-34.0643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Rb2Hg RbSn

Computed at

2024-10-07 05:00:16.007075

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: agm072145135).

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 agm072145135
data_agm072145135
_cell_length_a     9.33824
_cell_length_b     9.33824
_cell_length_c     9.33824
_cell_angle_alpha  88.70100
_cell_angle_beta   88.70100
_cell_angle_gamma  88.70100
_cell_volume       813.70137
_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 0.76882 0.76882 0.76882 1.00000
  Rb2 Rb 0.23118 0.23118 0.23118 1.00000
  Rb3 Rb 0.26109 0.64225 0.92324 1.00000
  Rb4 Rb 0.64225 0.92324 0.26109 1.00000
  Rb5 Rb 0.92324 0.26109 0.64225 1.00000
  Rb6 Rb 0.73891 0.35775 0.07676 1.00000
  Rb7 Rb 0.35775 0.07676 0.73891 1.00000
  Rb8 Rb 0.07676 0.73891 0.35775 1.00000
  Sn1 Sn 0.72360 0.55277 0.42106 1.00000
  Sn2 Sn 0.55277 0.42106 0.72360 1.00000
  Sn3 Sn 0.42106 0.72360 0.55277 1.00000
  Sn4 Sn 0.27640 0.44723 0.57894 1.00000
  Sn5 Sn 0.44723 0.57894 0.27640 1.00000
  Sn6 Sn 0.57894 0.27640 0.44723 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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