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Na6Hg8S

Alexandria ALEX

Alex-ID: agm072436166 · Space group: P-1 (#2)

Basic Information

Formula
Na6Hg8S
Alex-ID
agm072436166
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.65
ų
Cell a
7.1077
Å
Cell b
8.0692
Å
Cell c
8.6333
Å
α angle
101.66
°
β angle
106.49
°
γ angle
111.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Hg8S
Na
6.00 · 40.0%
Hg
8.00 · 53.3%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-20.0846
eV
Raw total energy
-19.4212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.9052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_76_spg148

Decomposition

NaHg2 Na2S

Computed at

2024-10-06 20:14:40.817553

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: agm072436166).

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 agm072436166
data_agm072436166
_cell_length_a     7.10769
_cell_length_b     8.06924
_cell_length_c     8.63330
_cell_angle_alpha  101.66223
_cell_angle_beta   106.49270
_cell_angle_gamma  111.80770
_cell_volume       413.65098
_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 0.13998 0.49746 0.78949 1.00000
  Na2 Na 0.27463 0.31320 0.16399 1.00000
  Na3 Na 0.61386 0.82324 0.26012 1.00000
  Na4 Na 0.86002 0.50254 0.21051 1.00000
  Na5 Na 0.72537 0.68680 0.83601 1.00000
  Na6 Na 0.38614 0.17676 0.73988 1.00000
  Hg1 Hg 0.02722 0.24047 0.41676 1.00000
  Hg2 Hg 0.97278 0.75953 0.58324 1.00000
  Hg3 Hg 0.26174 0.91624 0.98362 1.00000
  Hg4 Hg 0.81041 0.05721 0.68319 1.00000
  Hg5 Hg 0.64274 0.31459 0.48835 1.00000
  Hg6 Hg 0.73826 0.08376 0.01638 1.00000
  Hg7 Hg 0.18959 0.94279 0.31681 1.00000
  Hg8 Hg 0.35726 0.68541 0.51165 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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