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Rb12NaHg7

Alexandria ALEX

Alex-ID: agm005777745 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb12NaHg7
Alex-ID
agm005777745
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,103.17
ų
Cell a
7.4098
Å
Cell b
13.3422
Å
Cell c
13.3422
Å
α angle
116.65
°
β angle
100.67
°
γ angle
100.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12NaHg7
Rb
12.00 · 60.0%
Na
1.00 · 5.0%
Hg
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.0992
eV/atom
Corrected total energy
-17.4395
eV
Raw total energy
-17.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Rb2Hg RbNaHg RbHg

Computed at

2023-07-16 03:46:03.170335

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: agm005777745).

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 agm005777745
data_agm005777745
_cell_length_a     7.40976
_cell_length_b     13.34218
_cell_length_c     13.34218
_cell_angle_alpha  116.65359
_cell_angle_beta   100.66819
_cell_angle_gamma  100.66820
_cell_volume       1103.17329
_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 0.22234 0.52701 0.14943 1.00000
  Rb2 Rb 0.92708 0.14943 0.62242 1.00000
  Rb3 Rb 0.59325 0.77074 0.07934 1.00000
  Rb4 Rb 0.48609 0.07934 0.30860 1.00000
  Rb5 Rb 0.30467 0.37758 0.52701 1.00000
  Rb6 Rb 0.17749 0.69140 0.77074 1.00000
  Rb7 Rb 0.82251 0.30860 0.22926 1.00000
  Rb8 Rb 0.69533 0.62242 0.47299 1.00000
  Rb9 Rb 0.51391 0.92066 0.69140 1.00000
  Rb10 Rb 0.40675 0.22926 0.92066 1.00000
  Rb11 Rb 0.07292 0.85057 0.37758 1.00000
  Rb12 Rb 0.77766 0.47299 0.85057 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.08659 0.80535 0.06829 1.00000
  Hg2 Hg 0.98171 0.06829 0.26295 1.00000
  Hg3 Hg 0.71876 0.73705 0.80535 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.28124 0.26295 0.19465 1.00000
  Hg6 Hg 0.01829 0.93171 0.73705 1.00000
  Hg7 Hg 0.91341 0.19465 0.93171 1.00000
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