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SiHgTe3

Alexandria ALEX

Alex-ID: agm003733166 · Space group: R-3 (#148)

Basic Information

Formula
SiHgTe3
Alex-ID
agm003733166
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
309.95
ų
Cell a
7.0849
Å
Cell b
7.0845
Å
Cell c
8.2219
Å
α angle
64.40
°
β angle
64.53
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiHgTe3
Si
2.00 · 20.0%
Hg
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-29.9086
eV
Raw total energy
-29.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.7637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

Si(HgTe2)2 SiTe2

Computed at

2022-04-17 22:48:45.020864

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: agm003733166).

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 agm003733166
data_agm003733166
_cell_length_a     7.08491
_cell_length_b     7.08452
_cell_length_c     8.22195
_cell_angle_alpha  64.39871
_cell_angle_beta   64.52802
_cell_angle_gamma  59.99222
_cell_volume       309.95034
_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 0.83362 0.83362 0.49922 1.00000
  Si2 Si 0.16638 0.16638 0.50078 1.00000
  Hg1 Hg 0.41969 0.41849 0.74258 1.00000
  Hg2 Hg 0.58031 0.58151 0.25742 1.00000
  Te1 Te 0.81211 0.42346 0.73586 1.00000
  Te2 Te 0.02886 0.81096 0.73599 1.00000
  Te3 Te 0.42458 0.02779 0.73593 1.00000
  Te4 Te 0.18789 0.57654 0.26414 1.00000
  Te5 Te 0.97114 0.18904 0.26401 1.00000
  Te6 Te 0.57542 0.97221 0.26407 1.00000
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