Navigation

HEAS Data Platform · Materials Science Database

Rb2In3Hg

Alexandria ALEX

Alex-ID: agm032114531 · Space group: C2/m (#12)

Basic Information

Formula
Rb2In3Hg
Alex-ID
agm032114531
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
534.25
ų
Cell a
5.0161
Å
Cell b
7.3423
Å
Cell c
15.8300
Å
α angle
102.10
°
β angle
90.04
°
γ angle
109.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In3Hg
Rb
4.00 · 33.3%
In
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-21.6032
eV
Raw total energy
-21.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0780
eV
DOS at Fermi level
6.8979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_793_spg2

Decomposition

RbIn4 Rb8In11 RbHg2

Computed at

2025-04-14 06:37:23

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: agm032114531).

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 agm032114531
data_agm032114531
_cell_length_a     5.01609
_cell_length_b     7.34232
_cell_length_c     15.82997
_cell_angle_alpha  102.09948
_cell_angle_beta   90.03593
_cell_angle_gamma  109.93438
_cell_volume       534.25494
_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 0.00144 0.00275 0.49860 1.00000
  Rb2 Rb 0.37498 0.74959 0.22673 1.00000
  Rb3 Rb 0.62093 0.24321 0.77087 1.00000
  Rb4 Rb 0.00064 0.00136 0.00003 1.00000
  In1 In 0.29085 0.58142 0.44132 1.00000
  In2 In 0.63287 0.26551 0.16606 1.00000
  In3 In 0.89021 0.78099 0.74211 1.00000
  In4 In 0.10755 0.21445 0.25919 1.00000
  In5 In 0.36474 0.72965 0.83552 1.00000
  In6 In 0.71277 0.42520 0.55903 1.00000
  Hg1 Hg 0.32135 0.64308 0.63399 1.00000
  Hg2 Hg 0.68169 0.36278 0.36656 1.00000
Get direct link