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Na8LiHg6

Alexandria ALEX

Alex-ID: agm003698103 · Space group: R-3 (#148)

Basic Information

Formula
Na8LiHg6
Alex-ID
agm003698103
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
431.12
ų
Cell a
8.8362
Å
Cell b
8.8362
Å
Cell c
8.1656
Å
α angle
57.24
°
β angle
57.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8LiHg6
Na
8.00 · 53.3%
Li
1.00 · 6.7%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.1581
eV/atom
Corrected total energy
-17.0026
eV
Raw total energy
-17.0026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Na3Hg2 NaLi4Hg5 Na8Hg3

Computed at

2022-04-28 14:13:06.210768

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: agm003698103).

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 agm003698103
data_agm003698103
_cell_length_a     8.83622
_cell_length_b     8.83622
_cell_length_c     8.16559
_cell_angle_alpha  57.24390
_cell_angle_beta   57.24390
_cell_angle_gamma  60.00000
_cell_volume       431.11910
_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 0.51014 0.23486 0.35500 1.00000
  Na2 Na 0.76514 0.09999 0.64500 1.00000
  Na3 Na 0.09999 0.48986 0.64500 1.00000
  Na4 Na 0.65896 0.65896 0.02311 1.00000
  Na5 Na 0.34104 0.34104 0.97689 1.00000
  Na6 Na 0.90001 0.51014 0.35500 1.00000
  Na7 Na 0.23486 0.90001 0.35500 1.00000
  Na8 Na 0.48986 0.76514 0.64500 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.35033 0.05089 0.85660 1.00000
  Hg2 Hg 0.94911 0.25782 0.14340 1.00000
  Hg3 Hg 0.25782 0.64967 0.14340 1.00000
  Hg4 Hg 0.74218 0.35033 0.85660 1.00000
  Hg5 Hg 0.05089 0.74218 0.85660 1.00000
  Hg6 Hg 0.64967 0.94911 0.14340 1.00000
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