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Si2HgI

Alexandria ALEX

Alex-ID: agm002019949 · Space group: Cm (#8)

Basic Information

Formula
Si2HgI
Alex-ID
agm002019949
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
577.43
ų
Cell a
10.0560
Å
Cell b
3.9773
Å
Cell c
15.3982
Å
α angle
90.00
°
β angle
110.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2HgI
I
4.00 · 25.0%
Si
8.00 · 50.0%
Hg
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
0.0575
eV/atom
Corrected total energy
-50.1090
eV
Raw total energy
-50.1090
eV

Electronic Structure

Indirect band gap
0.6053
eV
Direct band gap
0.6404
eV
DOS at Fermi level
-0.1572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6566_spg8

Decomposition

Si Hg SiI3

Computed at

2021-11-15 08:00:02

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: agm002019949).

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 agm002019949
data_agm002019949
_cell_length_a     10.05604
_cell_length_b     3.97732
_cell_length_c     15.39820
_cell_angle_alpha  90.00000
_cell_angle_beta   110.35072
_cell_angle_gamma  90.00000
_cell_volume       577.42710
_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
  I1 I 0.64015 0.00000 0.93477 1.00000
  I2 I 0.64015 0.50000 0.43477 1.00000
  I3 I 0.86000 0.00000 0.23004 1.00000
  I4 I 0.86000 0.50000 0.73004 1.00000
  Si1 Si 0.20421 0.00000 0.91264 1.00000
  Si2 Si 0.20421 0.50000 0.41264 1.00000
  Si3 Si 0.29566 0.00000 0.25443 1.00000
  Si4 Si 0.29566 0.50000 0.75443 1.00000
  Si5 Si 0.38217 0.00000 0.84105 1.00000
  Si6 Si 0.38217 0.50000 0.34105 1.00000
  Si7 Si 0.11742 0.00000 0.32588 1.00000
  Si8 Si 0.11742 0.50000 0.82588 1.00000
  Hg1 Hg 0.53035 0.00000 0.61818 1.00000
  Hg2 Hg 0.53035 0.50000 0.11818 1.00000
  Hg3 Hg 0.25796 0.00000 0.08449 1.00000
  Hg4 Hg 0.25796 0.50000 0.58449 1.00000
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