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Na6Hg8Rh

Alexandria ALEX

Alex-ID: agm072885337 · Space group: R-3 (#148)

Basic Information

Formula
Na6Hg8Rh
Alex-ID
agm072885337
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
390.01
ų
Cell a
7.7102
Å
Cell b
7.7102
Å
Cell c
7.7102
Å
α angle
69.77
°
β angle
69.77
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Hg8Rh
Na
6.00 · 40.0%
Hg
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-19.8635
eV
Raw total energy
-19.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Na4Hg7 NaHg Rh

Computed at

2024-10-06 19:36:08.564598

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: agm072885337).

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 agm072885337
data_agm072885337
_cell_length_a     7.71017
_cell_length_b     7.71017
_cell_length_c     7.71017
_cell_angle_alpha  69.77322
_cell_angle_beta   69.77322
_cell_angle_gamma  69.77322
_cell_volume       390.01103
_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
  Na1 Na 0.84599 0.57251 0.36058 1.00000
  Na2 Na 0.57251 0.36058 0.84599 1.00000
  Na3 Na 0.36058 0.84599 0.57251 1.00000
  Na4 Na 0.15401 0.42749 0.63942 1.00000
  Na5 Na 0.42749 0.63942 0.15401 1.00000
  Na6 Na 0.63942 0.15401 0.42749 1.00000
  Hg1 Hg 0.73831 0.73831 0.73831 1.00000
  Hg2 Hg 0.26169 0.26169 0.26169 1.00000
  Hg3 Hg 0.12321 0.63945 0.94557 1.00000
  Hg4 Hg 0.63945 0.94557 0.12321 1.00000
  Hg5 Hg 0.94557 0.12321 0.63945 1.00000
  Hg6 Hg 0.87679 0.36055 0.05443 1.00000
  Hg7 Hg 0.36055 0.05443 0.87679 1.00000
  Hg8 Hg 0.05443 0.87679 0.36055 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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