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SiHg3

Alexandria ALEX

Alex-ID: agm005497761 · Space group: I4/mmm (#139)

Basic Information

Formula
SiHg3
Alex-ID
agm005497761
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.54
ų
Cell a
11.1577
Å
Cell b
11.1577
Å
Cell c
11.1577
Å
α angle
158.19
°
β angle
158.19
°
γ angle
31.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiHg3
Si
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4303
eV/atom
Formation energy
0.4303
eV/atom
Corrected total energy
-9.5694
eV
Raw total energy
-9.5694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

Hg Si

Computed at

2023-03-19 04:34:31.693577

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: agm005497761).

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 agm005497761
data_agm005497761
_cell_length_a     11.15772
_cell_length_b     11.15772
_cell_length_c     11.15772
_cell_angle_alpha  158.19437
_cell_angle_beta   158.19437
_cell_angle_gamma  31.02987
_cell_volume       191.53560
_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 0.65141 0.65141 0.00000 1.00000
  Si2 Si 0.34859 0.34859 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.75000 0.25000 0.50000 1.00000
  Hg4 Hg 0.25000 0.75000 0.50000 1.00000
  Hg5 Hg 0.87733 0.87733 0.00000 1.00000
  Hg6 Hg 0.12267 0.12267 0.00000 1.00000
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