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Rb7In2Hg3

Alexandria ALEX

Alex-ID: agm101889486 · Space group: P1 (#1)

Basic Information

Formula
Rb7In2Hg3
Alex-ID
agm101889486
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
627.89
ų
Cell a
7.1473
Å
Cell b
7.3187
Å
Cell c
12.5043
Å
α angle
80.08
°
β angle
87.58
°
γ angle
77.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb7In2Hg3
Rb
7.00 · 58.3%
In
2.00 · 16.7%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.0818
eV/atom
Corrected total energy
-14.3769
eV
Raw total energy
-14.3769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1208_spg1

Decomposition

Rb2Hg Rb8In11 RbHg

Computed at

2025-05-17 12:17:21

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: agm101889486).

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 agm101889486
data_agm101889486
_cell_length_a     7.14731
_cell_length_b     7.31867
_cell_length_c     12.50427
_cell_angle_alpha  80.07846
_cell_angle_beta   87.57610
_cell_angle_gamma  77.04175
_cell_volume       627.88896
_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 0.47787 0.88462 0.47471 1.00000
  Rb2 Rb 0.72458 0.95444 0.11737 1.00000
  Rb3 Rb 0.31750 0.51288 0.16443 1.00000
  Rb4 Rb 0.85210 0.33799 0.33902 1.00000
  Rb5 Rb 0.65213 0.13708 0.80793 1.00000
  Rb6 Rb 0.05961 0.42671 0.64847 1.00000
  Rb7 Rb 0.26929 0.74621 0.85210 1.00000
  In1 In 0.80740 0.50896 0.97646 1.00000
  In2 In 0.14923 0.22080 0.96178 1.00000
  Hg1 Hg 0.21011 0.02184 0.18918 1.00000
  Hg2 Hg 0.01828 0.79321 0.37992 1.00000
  Hg3 Hg 0.96189 0.95524 0.58862 1.00000
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