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Rb8NaHg4

Alexandria ALEX

Alex-ID: agm097643122 · Space group: Pm (#6)

Basic Information

Formula
Rb8NaHg4
Alex-ID
agm097643122
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
743.47
ų
Cell a
5.1973
Å
Cell b
12.5222
Å
Cell c
14.0590
Å
α angle
54.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8NaHg4
Rb
8.00 · 61.5%
Na
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-12.0189
eV
Raw total energy
-12.0189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1355_spg6

Decomposition

Rb2Hg Rb3Hg RbNaHg

Computed at

2025-06-17 02:13:55

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: agm097643122).

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 agm097643122
data_agm097643122
_cell_length_a     5.19730
_cell_length_b     12.52216
_cell_length_c     14.05902
_cell_angle_alpha  54.34646
_cell_angle_beta   90.00466
_cell_angle_gamma  89.99924
_cell_volume       743.47389
_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 0.80727 0.08898 0.38596 1.00000
  Rb2 Rb 0.80725 0.77547 0.05738 1.00000
  Rb3 Rb 0.30776 0.44868 0.68590 1.00000
  Rb4 Rb 0.80733 0.14592 0.70239 1.00000
  Rb5 Rb 0.30761 0.86153 0.28710 1.00000
  Rb6 Rb 0.30717 0.42801 0.36148 1.00000
  Rb7 Rb 0.30802 0.38681 0.05663 1.00000
  Rb8 Rb 0.30764 0.79693 0.72236 1.00000
  Na1 Na 0.80799 0.17959 0.98546 1.00000
  Hg1 Hg 0.30795 0.05536 0.94144 1.00000
  Hg2 Hg 0.80810 0.52504 0.82866 1.00000
  Hg3 Hg 0.80773 0.58506 0.43029 1.00000
  Hg4 Hg 0.80820 0.72263 0.55494 1.00000
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