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RbInHg

Alexandria ALEX

Alex-ID: agm005644347 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbInHg
Alex-ID
agm005644347
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
222.30
ų
Cell a
4.9116
Å
Cell b
5.2422
Å
Cell c
8.9763
Å
α angle
90.00
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInHg
Rb
2.00 · 33.3%
In
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-8.7180
eV
Raw total energy
-8.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
3.4755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

RbIn4 Rb8In11 RbHg2

Computed at

2023-06-18 07:20:25.079959

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: agm005644347).

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 agm005644347
data_agm005644347
_cell_length_a     4.91163
_cell_length_b     5.24225
_cell_length_c     8.97630
_cell_angle_alpha  90.00000
_cell_angle_beta   105.87793
_cell_angle_gamma  90.00000
_cell_volume       222.30368
_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 0.91867 0.25000 0.83733 1.00000
  Rb2 Rb 0.08133 0.75000 0.16267 1.00000
  In1 In 0.24515 0.25000 0.49030 1.00000
  In2 In 0.75485 0.75000 0.50970 1.00000
  Hg1 Hg 0.64423 0.25000 0.28846 1.00000
  Hg2 Hg 0.35577 0.75000 0.71154 1.00000
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