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Rb5(NaHg6)2

Alexandria ALEX

Alex-ID: agm005685105 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(NaHg6)2
Alex-ID
agm005685105
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
665.72
ų
Cell a
8.1469
Å
Cell b
8.3025
Å
Cell c
10.7066
Å
α angle
67.19
°
β angle
86.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(NaHg6)2
Rb
5.00 · 26.3%
Na
2.00 · 10.5%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-15.1515
eV
Raw total energy
-15.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_397_spg12

Decomposition

RbHg2 NaHg

Computed at

2023-06-26 00:23:07.084559

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: agm005685105).

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 agm005685105
data_agm005685105
_cell_length_a     8.14691
_cell_length_b     8.30253
_cell_length_c     10.70656
_cell_angle_alpha  67.18661
_cell_angle_beta   86.09791
_cell_angle_gamma  90.00000
_cell_volume       665.71881
_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 0.56829 0.75854 0.48293 1.00000
  Rb2 Rb 0.04588 0.70272 0.59456 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.95412 0.29728 0.40544 1.00000
  Rb5 Rb 0.43171 0.24146 0.51707 1.00000
  Na1 Na 0.00000 0.72634 0.00000 1.00000
  Na2 Na 1.00000 0.27366 1.00000 1.00000
  Hg1 Hg 0.08420 0.11292 0.77415 1.00000
  Hg2 Hg 0.74743 0.33122 0.72848 1.00000
  Hg3 Hg 0.74743 0.94031 0.72848 1.00000
  Hg4 Hg 0.35137 0.41484 0.79292 1.00000
  Hg5 Hg 0.35137 0.79225 0.79292 1.00000
  Hg6 Hg 0.69311 0.54309 0.91381 1.00000
  Hg7 Hg 0.30689 0.45691 0.08619 1.00000
  Hg8 Hg 0.64863 0.58516 0.20708 1.00000
  Hg9 Hg 0.64863 0.20775 0.20708 1.00000
  Hg10 Hg 0.25257 0.66878 0.27152 1.00000
  Hg11 Hg 0.25257 0.05969 0.27152 1.00000
  Hg12 Hg 0.91580 0.88708 0.22585 1.00000
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