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Rb3Sn2Hg9

Alexandria ALEX

Alex-ID: agm005620109 · Space group: Immm (#71)

Basic Information

Formula
Rb3Sn2Hg9
Alex-ID
agm005620109
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
453.11
ų
Cell a
5.6571
Å
Cell b
9.8277
Å
Cell c
9.8277
Å
α angle
61.67
°
β angle
73.27
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sn2Hg9
Rb
3.00 · 21.4%
Sn
2.00 · 14.3%
Hg
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.1284
eV/atom
Corrected total energy
-15.9543
eV
Raw total energy
-15.9543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_138_spg71

Decomposition

Rb2Hg7 RbHg2 Rb4Sn21Hg2

Computed at

2023-06-14 22:27:09.390179

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: agm005620109).

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 agm005620109
data_agm005620109
_cell_length_a     5.65707
_cell_length_b     9.82767
_cell_length_c     9.82767
_cell_angle_alpha  61.66936
_cell_angle_beta   73.27299
_cell_angle_gamma  73.27298
_cell_volume       453.11229
_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 0.72203 0.27797 0.27797 1.00000
  Rb3 Rb 0.27797 0.72203 0.72203 1.00000
  Sn1 Sn 0.50000 0.34768 0.65232 1.00000
  Sn2 Sn 0.50000 0.65232 0.34768 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.65321 0.99983 0.69374 1.00000
  Hg3 Hg 0.34679 0.00017 0.30626 1.00000
  Hg4 Hg 0.65321 0.69374 0.99983 1.00000
  Hg5 Hg 0.34679 0.30626 0.00017 1.00000
  Hg6 Hg 0.85440 0.84582 0.44537 1.00000
  Hg7 Hg 0.14560 0.15418 0.55463 1.00000
  Hg8 Hg 0.85440 0.44537 0.84582 1.00000
  Hg9 Hg 0.14560 0.55463 0.15418 1.00000
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