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Si3Hg2

Alexandria ALEX

Alex-ID: agm005409078 · Space group: R-3m (#166)

Basic Information

Formula
Si3Hg2
Alex-ID
agm005409078
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.10
ų
Cell a
8.5887
Å
Cell b
8.5887
Å
Cell c
8.5887
Å
α angle
25.46
°
β angle
25.46
°
γ angle
25.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Hg2
Si
3.00 · 60.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4358
eV/atom
Formation energy
0.4358
eV/atom
Corrected total energy
-14.8120
eV
Raw total energy
-14.8120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Hg Si

Computed at

2023-03-17 21:13:56.535845

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: agm005409078).

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 agm005409078
data_agm005409078
_cell_length_a     8.58871
_cell_length_b     8.58871
_cell_length_c     8.58871
_cell_angle_alpha  25.46460
_cell_angle_beta   25.46460
_cell_angle_gamma  25.46460
_cell_volume       103.09606
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.81474 0.81474 0.81474 1.00000
  Si3 Si 0.18526 0.18526 0.18526 1.00000
  Hg1 Hg 0.40156 0.40156 0.40156 1.00000
  Hg2 Hg 0.59844 0.59844 0.59844 1.00000
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