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Si2Hg

Alexandria ALEX

Alex-ID: agm005463048 · Space group: C2/m (#12)

Basic Information

Formula
Si2Hg
Alex-ID
agm005463048
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.58
ų
Cell a
5.1533
Å
Cell b
5.1533
Å
Cell c
9.2723
Å
α angle
75.83
°
β angle
75.83
°
γ angle
30.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Hg
Si
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4501
eV/atom
Formation energy
0.4501
eV/atom
Corrected total energy
-19.7134
eV
Raw total energy
-19.7134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
1.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1919_spg12

Decomposition

Hg Si

Computed at

2023-03-21 22:33:25.803457

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: agm005463048).

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 agm005463048
data_agm005463048
_cell_length_a     5.15328
_cell_length_b     5.15328
_cell_length_c     9.27233
_cell_angle_alpha  75.83495
_cell_angle_beta   75.83495
_cell_angle_gamma  30.97594
_cell_volume       122.57922
_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 0.64302 0.64302 0.00358 1.00000
  Si2 Si 0.95172 0.95172 0.19101 1.00000
  Si3 Si 0.04828 0.04828 0.80899 1.00000
  Si4 Si 0.35698 0.35698 0.99642 1.00000
  Hg1 Hg 0.34641 0.34641 0.61366 1.00000
  Hg2 Hg 0.65359 0.65359 0.38634 1.00000
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