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Si2HgI

Alexandria ALEX

Alex-ID: agm002019948 · Space group: P1 (#1)

Basic Information

Formula
Si2HgI
Alex-ID
agm002019948
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.80
ų
Cell a
5.2844
Å
Cell b
6.5068
Å
Cell c
8.0810
Å
α angle
66.78
°
β angle
74.28
°
γ angle
84.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2HgI
Si
4.00 · 50.0%
Hg
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
0.1268
eV/atom
Corrected total energy
-24.5000
eV
Raw total energy
-24.5000
eV

Electronic Structure

Indirect band gap
0.5105
eV
Direct band gap
0.5105
eV
DOS at Fermi level
0.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6561_spg1

Decomposition

Si Hg SiI3

Computed at

2021-11-13 07:10:37.476632

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: agm002019948).

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 agm002019948
data_agm002019948
_cell_length_a     5.28437
_cell_length_b     6.50684
_cell_length_c     8.08103
_cell_angle_alpha  66.78150
_cell_angle_beta   74.28046
_cell_angle_gamma  84.19938
_cell_volume       245.80221
_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 0.69425 0.70022 0.91089 1.00000
  Si2 Si 0.86865 0.64358 0.48751 1.00000
  Si3 Si 0.50355 0.53620 0.75721 1.00000
  Si4 Si 0.10147 0.70428 0.69014 1.00000
  Hg1 Hg 0.79216 0.54178 0.22763 1.00000
  Hg2 Hg 0.56711 0.11035 0.85253 1.00000
  I1 I 0.22619 0.12079 0.56008 1.00000
  I2 I 0.89903 0.04577 0.22608 1.00000
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