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Na(HgS4)2

Alexandria ALEX

Alex-ID: agm005990288 · Space group: P-1 (#2)

Basic Information

Formula
Na(HgS4)2
Alex-ID
agm005990288
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.78
ų
Cell a
9.3697
Å
Cell b
4.5381
Å
Cell c
9.8708
Å
α angle
105.08
°
β angle
53.20
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(HgS4)2
Na
1.00 · 9.1%
Hg
2.00 · 18.2%
S
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.5071
eV/atom
Corrected total energy
-40.6388
eV
Raw total energy
-35.3312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1898_spg2

Decomposition

Na2S5 HgS HgS9

Computed at

2023-09-27 13:50:27

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: agm005990288).

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 agm005990288
data_agm005990288
_cell_length_a     9.36967
_cell_length_b     4.53807
_cell_length_c     9.87085
_cell_angle_alpha  105.08028
_cell_angle_beta   53.19738
_cell_angle_gamma  89.96808
_cell_volume       317.78011
_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 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.18739 0.67759 0.37914 1.00000
  Hg2 Hg 0.81261 0.32241 0.62086 1.00000
  S1 S 0.49850 0.82190 0.26730 1.00000
  S2 S 0.32411 0.50971 0.76556 1.00000
  S3 S 0.12574 0.14516 0.28813 1.00000
  S4 S 0.90883 0.35542 0.98536 1.00000
  S5 S 0.87426 0.85484 0.71187 1.00000
  S6 S 0.67589 0.49029 0.23444 1.00000
  S7 S 0.50150 0.17810 0.73270 1.00000
  S8 S 0.09117 0.64458 0.01464 1.00000
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