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Rb2Hg3

Alexandria ALEX

Alex-ID: agm007960992 · Space group: Cmcm (#63)

Basic Information

Formula
Rb2Hg3
Alex-ID
agm007960992
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.29
ų
Cell a
16.5025
Å
Cell b
16.5025
Å
Cell c
5.2820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg3
Rb
4.00 · 40.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-8.2303
eV
Raw total energy
-8.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0927
eV
DOS at Fermi level
5.1344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3727_spg15

Decomposition

Rb3Hg5 RbHg

Computed at

2024-04-23 19:32:56.667301

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: agm007960992).

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 agm007960992
data_agm007960992
_cell_length_a     16.50255
_cell_length_b     16.50255
_cell_length_c     5.28197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.34429
_cell_volume       412.29115
_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 0.79368 0.20632 0.75000 1.00000
  Rb2 Rb 0.20632 0.79368 0.25000 1.00000
  Rb3 Rb 0.07113 0.92887 0.75000 1.00000
  Rb4 Rb 0.92887 0.07113 0.25000 1.00000
  Hg1 Hg 0.67245 0.32755 0.75000 1.00000
  Hg2 Hg 0.32755 0.67245 0.25000 1.00000
  Hg3 Hg 0.37951 0.62049 0.75000 1.00000
  Hg4 Hg 0.62049 0.37951 0.25000 1.00000
  Hg5 Hg 0.52481 0.47519 0.25000 1.00000
  Hg6 Hg 0.47519 0.52481 0.75000 1.00000
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