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Na4HgBi3S8

Alexandria ALEX

Alex-ID: agm004728131 · Space group: C2/m (#12)

Basic Information

Formula
Na4HgBi3S8
Alex-ID
agm004728131
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.82
ų
Cell a
8.0014
Å
Cell b
8.2333
Å
Cell c
8.0716
Å
α angle
119.25
°
β angle
119.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4HgBi3S8
Na
4.00 · 25.0%
Hg
1.00 · 6.3%
Bi
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.9481
eV/atom
Corrected total energy
-65.4699
eV
Raw total energy
-60.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6505
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Na2S5 NaBiS2 HgS Na2HgS2

Computed at

2022-07-08 03:23:15.768512

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: agm004728131).

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 agm004728131
data_agm004728131
_cell_length_a     8.00141
_cell_length_b     8.23331
_cell_length_c     8.07158
_cell_angle_alpha  119.24786
_cell_angle_beta   119.71282
_cell_angle_gamma  90.00000
_cell_volume       381.82124
_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
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  S1 S 0.23697 0.72957 0.98909 1.00000
  S2 S 0.25364 0.74320 0.50728 1.00000
  S3 S 0.25430 0.26036 0.50860 1.00000
  S4 S 0.75212 0.72957 0.98909 1.00000
  S5 S 0.24788 0.27043 0.01091 1.00000
  S6 S 0.74570 0.73964 0.49140 1.00000
  S7 S 0.74636 0.25680 0.49272 1.00000
  S8 S 0.76303 0.27043 0.01091 1.00000
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