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Rb3(InHg)4

Alexandria ALEX

Alex-ID: agm009680697 · Space group: Immm (#71)

Basic Information

Formula
Rb3(InHg)4
Alex-ID
agm009680697
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
390.34
ų
Cell a
15.9797
Å
Cell b
15.9797
Å
Cell c
15.9797
Å
α angle
161.82
°
β angle
162.14
°
γ angle
25.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(InHg)4
Rb
3.00 · 27.3%
In
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-16.4849
eV
Raw total energy
-16.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

RbIn4 RbHg2

Computed at

2024-04-19 17:47:35.022005

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: agm009680697).

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 agm009680697
data_agm009680697
_cell_length_a     15.97974
_cell_length_b     15.97974
_cell_length_c     15.97974
_cell_angle_alpha  161.82450
_cell_angle_beta   162.13514
_cell_angle_gamma  25.59261
_cell_volume       390.34118
_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 0.14863 0.64863 0.50000 1.00000
  Rb2 Rb 0.85137 0.35137 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.59878 0.09878 0.50000 1.00000
  In2 In 0.25123 0.25123 0.00000 1.00000
  In3 In 0.74877 0.74877 0.00000 1.00000
  In4 In 0.40122 0.90122 0.50000 1.00000
  Hg1 Hg 0.54895 0.54895 0.00000 1.00000
  Hg2 Hg 0.45105 0.45105 0.00000 1.00000
  Hg3 Hg 0.30660 0.80660 0.50000 1.00000
  Hg4 Hg 0.69340 0.19340 0.50000 1.00000
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