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Rb2In17Hg3

Alexandria ALEX

Alex-ID: agm005572919 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2In17Hg3
Alex-ID
agm005572919
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
686.66
ų
Cell a
8.8995
Å
Cell b
8.8995
Å
Cell c
8.8995
Å
α angle
82.14
°
β angle
82.14
°
γ angle
82.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In17Hg3
Rb
2.00 · 9.1%
In
17.00 · 77.3%
Hg
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0349
eV/atom
Corrected total energy
-49.3337
eV
Raw total energy
-49.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_1_spg166

Decomposition

RbIn4 RbHg2 In

Computed at

2023-06-03 18:22:31.018138

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: agm005572919).

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 agm005572919
data_agm005572919
_cell_length_a     8.89950
_cell_length_b     8.89950
_cell_length_c     8.89950
_cell_angle_alpha  82.14448
_cell_angle_beta   82.14447
_cell_angle_gamma  82.14443
_cell_volume       686.66466
_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 0.35566 0.35566 0.35566 1.00000
  Rb2 Rb 0.64434 0.64434 0.64434 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 1.00000 0.74591 0.25409 1.00000
  In5 In 0.74591 0.25409 1.00000 1.00000
  In6 In 0.25409 0.00000 0.74591 1.00000
  In7 In 0.25409 0.74591 0.00000 1.00000
  In8 In 0.74591 1.00000 0.25409 1.00000
  In9 In 0.00000 0.25409 0.74591 1.00000
  In10 In 0.17714 0.66914 0.66914 1.00000
  In11 In 0.66914 0.66914 0.17714 1.00000
  In12 In 0.66914 0.17714 0.66914 1.00000
  In13 In 0.82286 0.33086 0.33086 1.00000
  In14 In 0.33086 0.33086 0.82286 1.00000
  In15 In 0.33086 0.82286 0.33086 1.00000
  In16 In 0.11716 0.11716 0.11716 1.00000
  In17 In 0.88284 0.88284 0.88284 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
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