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SiHg2C

Alexandria ALEX

Alex-ID: agm002808652 · Space group: I-42d (#122)

Basic Information

Formula
SiHg2C
Alex-ID
agm002808652
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
170.29
ų
Cell a
5.9634
Å
Cell b
5.9634
Å
Cell c
6.3805
Å
α angle
62.14
°
β angle
62.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiHg2C
C
2.00 · 25.0%
Si
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5495
eV/atom
Formation energy
1.4463
eV/atom
Corrected total energy
-19.1671
eV
Raw total energy
-19.1671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Hg SiC

Computed at

2017-01-27 08:00:44

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: agm002808652).

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 agm002808652
data_agm002808652
_cell_length_a     5.96337
_cell_length_b     5.96337
_cell_length_c     6.38051
_cell_angle_alpha  62.14008
_cell_angle_beta   62.14008
_cell_angle_gamma  90.00000
_cell_volume       170.28842
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.56132 0.12500 0.25000 1.00000
  Hg2 Hg 0.18868 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.43868 0.75000 1.00000
  Hg4 Hg 0.87500 0.81132 0.75000 1.00000
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