Navigation

HEAS Data Platform · Materials Science Database

Si3Hg2

Alexandria ALEX

Alex-ID: agm005505831 · Space group: I-42d (#122)

Basic Information

Formula
Si3Hg2
Alex-ID
agm005505831
Elements
2
Sites
10
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
215.90
ų
Cell a
6.9314
Å
Cell b
6.6480
Å
Cell c
6.6492
Å
α angle
62.84
°
β angle
58.59
°
γ angle
58.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Hg2
Si
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
0.2684
eV/atom
Corrected total energy
-31.2976
eV
Raw total energy
-31.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
1.8417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_942_spg122

Decomposition

Hg Si

Computed at

2023-03-20 23:53:38.646436

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: agm005505831).

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 agm005505831
data_agm005505831
_cell_length_a     6.93144
_cell_length_b     6.64804
_cell_length_c     6.64922
_cell_angle_alpha  62.83865
_cell_angle_beta   58.59039
_cell_angle_gamma  58.60694
_cell_volume       215.90137
_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 0.15773 0.42404 0.92441 1.00000
  Si2 Si 0.49233 0.92561 0.42582 1.00000
  Si3 Si 0.82507 0.09230 0.75764 1.00000
  Si4 Si 0.32499 0.75696 0.09298 1.00000
  Si5 Si 0.19993 0.79932 0.80032 1.00000
  Si6 Si 0.45008 0.04967 0.05067 1.00000
  Hg1 Hg 0.32489 0.37098 0.47908 1.00000
  Hg2 Hg 0.82505 0.48048 0.36958 1.00000
  Hg3 Hg 0.87991 0.92564 0.42491 1.00000
  Hg4 Hg 0.77003 0.42499 0.92458 1.00000
Get direct link