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Si2Hg3

Alexandria ALEX

Alex-ID: agm005505833 · Space group: Fdd2 (#43)

Basic Information

Formula
Si2Hg3
Alex-ID
agm005505833
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
223.06
ų
Cell a
9.8143
Å
Cell b
9.1829
Å
Cell c
5.3128
Å
α angle
80.42
°
β angle
67.31
°
γ angle
32.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Hg3
Si
4.00 · 40.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4213
eV/atom
Formation energy
0.4213
eV/atom
Corrected total energy
-19.6444
eV
Raw total energy
-19.6444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
3.3174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_552_spg43

Decomposition

Hg Si

Computed at

2023-03-20 13:00:27.857180

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: agm005505833).

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 agm005505833
data_agm005505833
_cell_length_a     9.81430
_cell_length_b     9.18294
_cell_length_c     5.31285
_cell_angle_alpha  80.42399
_cell_angle_beta   67.31384
_cell_angle_gamma  32.26217
_cell_volume       223.05885
_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 0.90231 0.87625 0.71175 1.00000
  Si2 Si 0.50969 0.71175 0.87625 1.00000
  Si3 Si 0.53825 0.74031 0.34769 1.00000
  Si4 Si 0.37375 0.34769 0.74031 1.00000
  Hg1 Hg 0.13646 0.26421 0.03813 1.00000
  Hg2 Hg 0.56121 0.03813 0.26421 1.00000
  Hg3 Hg 0.21187 0.68879 0.11354 1.00000
  Hg4 Hg 0.98579 0.11354 0.68879 1.00000
  Hg5 Hg 0.89033 0.60967 0.60967 1.00000
  Hg6 Hg 0.64033 0.35967 0.35967 1.00000
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