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Rb2(Na3Hg2)3

Alexandria ALEX

Alex-ID: agm005656938 · Space group: P6/mmm (#191)

Basic Information

Formula
Rb2(Na3Hg2)3
Alex-ID
agm005656938
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
639.35
ų
Cell a
7.1658
Å
Cell b
7.1658
Å
Cell c
14.3774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(Na3Hg2)3
Rb
2.00 · 11.8%
Na
9.00 · 52.9%
Hg
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-17.4222
eV
Raw total energy
-17.4222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Na3Hg2 RbNaHg Na8Hg3

Computed at

2023-06-18 20:09:30.717974

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: agm005656938).

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 agm005656938
data_agm005656938
_cell_length_a     7.16578
_cell_length_b     7.16579
_cell_length_c     14.37744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       639.35179
_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 0.00000 0.00000 0.67468 1.00000
  Rb2 Rb 0.00000 0.00000 0.32532 1.00000
  Na1 Na 0.50000 0.00000 0.83597 1.00000
  Na2 Na 0.00000 0.50000 0.83597 1.00000
  Na3 Na 0.50000 0.50000 0.83597 1.00000
  Na4 Na 0.50000 0.00000 0.16403 1.00000
  Na5 Na 0.00000 0.50000 0.16403 1.00000
  Na6 Na 0.50000 0.50000 0.16403 1.00000
  Na7 Na 0.50000 0.00000 0.50000 1.00000
  Na8 Na 0.00000 0.50000 0.50000 1.00000
  Na9 Na 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.00000 1.00000
  Hg2 Hg 0.66667 0.33333 0.00000 1.00000
  Hg3 Hg 0.33333 0.66667 0.66887 1.00000
  Hg4 Hg 0.66667 0.33333 0.66887 1.00000
  Hg5 Hg 0.66667 0.33333 0.33113 1.00000
  Hg6 Hg 0.33333 0.66667 0.33113 1.00000
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