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RbLiSnHg3

Alexandria ALEX

Alex-ID: agm005044484 · Space group: Cmcm (#63)

Basic Information

Formula
RbLiSnHg3
Alex-ID
agm005044484
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
360.00
ų
Cell a
7.2242
Å
Cell b
7.2821
Å
Cell c
7.7515
Å
α angle
118.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiSnHg3
Rb
2.00 · 16.7%
Li
2.00 · 16.7%
Sn
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-17.6868
eV
Raw total energy
-17.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
4.8670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Rb2Hg7 Li6SnHg5 RbHg2 Rb4Sn21Hg2

Computed at

2022-07-06 01:21:58.998331

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: agm005044484).

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 agm005044484
data_agm005044484
_cell_length_a     7.22418
_cell_length_b     7.28211
_cell_length_c     7.75152
_cell_angle_alpha  118.01621
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.99984
_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 0.75000 0.28346 0.56692 1.00000
  Rb2 Rb 0.25000 0.71654 0.43308 1.00000
  Li1 Li 0.25000 0.95915 0.91830 1.00000
  Li2 Li 0.75000 0.04085 0.08170 1.00000
  Sn1 Sn 0.25000 0.37471 0.74942 1.00000
  Sn2 Sn 0.75000 0.62529 0.25058 1.00000
  Hg1 Hg 0.25000 0.15631 0.31262 1.00000
  Hg2 Hg 0.00000 0.26859 1.00000 1.00000
  Hg3 Hg 0.50000 0.73141 0.00000 1.00000
  Hg4 Hg 0.50000 0.26859 1.00000 1.00000
  Hg5 Hg 0.00000 0.73141 0.00000 1.00000
  Hg6 Hg 0.75000 0.84369 0.68738 1.00000
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