Navigation

HEAS Data Platform · Materials Science Database

RbIn3Hg2

Alexandria ALEX

Alex-ID: agm034321237 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
RbIn3Hg2
Alex-ID
agm034321237
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
413.92
ų
Cell a
4.8978
Å
Cell b
4.8978
Å
Cell c
19.9239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn3Hg2
Rb
2.00 · 16.7%
In
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-20.1625
eV
Raw total energy
-20.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6690_spg164

Decomposition

RbHg2 In

Computed at

2025-04-14 06:15:33

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: agm034321237).

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 agm034321237
data_agm034321237
_cell_length_a     4.89785
_cell_length_b     4.89785
_cell_length_c     19.92387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       413.91836
_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 0.33333 0.66667 0.67419 1.00000
  Rb2 Rb 0.66667 0.33333 0.32581 1.00000
  In1 In 0.33333 0.66667 0.45233 1.00000
  In2 In 0.66667 0.33333 0.94278 1.00000
  In3 In 0.00000 0.00000 0.84447 1.00000
  In4 In 0.00000 0.00000 0.15553 1.00000
  In5 In 0.33333 0.66667 0.05722 1.00000
  In6 In 0.66667 0.33333 0.54767 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.21081 1.00000
  Hg3 Hg 0.66667 0.33333 0.78919 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link