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Rb2In3Hg8

Alexandria ALEX

Alex-ID: agm005647952 · Space group: C2/m (#12)

Basic Information

Formula
Rb2In3Hg8
Alex-ID
agm005647952
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.31
ų
Cell a
6.4913
Å
Cell b
6.6357
Å
Cell c
9.9446
Å
α angle
109.49
°
β angle
99.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In3Hg8
Rb
2.00 · 15.4%
In
3.00 · 23.1%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-14.1733
eV
Raw total energy
-14.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_171_spg12

Decomposition

Rb5Hg19 Hg In

Computed at

2023-06-18 18:02:15.480752

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: agm005647952).

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 agm005647952
data_agm005647952
_cell_length_a     6.49134
_cell_length_b     6.63571
_cell_length_c     9.94464
_cell_angle_alpha  109.48939
_cell_angle_beta   99.70609
_cell_angle_gamma  90.00000
_cell_volume       397.30764
_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 0.69196 0.81471 0.62942 1.00000
  Rb2 Rb 0.30804 0.18529 0.37058 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.76259 1.00000 1.00000
  In3 In 1.00000 0.23741 0.00000 1.00000
  Hg1 Hg 0.63964 0.42235 0.84470 1.00000
  Hg2 Hg 0.36036 0.57765 0.15530 1.00000
  Hg3 Hg 0.14340 0.72144 0.44288 1.00000
  Hg4 Hg 0.85660 0.27856 0.55712 1.00000
  Hg5 Hg 0.77028 0.38792 0.26013 1.00000
  Hg6 Hg 0.77028 0.87221 0.26013 1.00000
  Hg7 Hg 0.22972 0.12779 0.73987 1.00000
  Hg8 Hg 0.22972 0.61208 0.73987 1.00000
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