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Sn2HgTeS3

Alexandria ALEX

Alex-ID: agm004760652 · Space group: R-3m (#166)

Basic Information

Formula
Sn2HgTeS3
Alex-ID
agm004760652
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.25
ų
Cell a
8.3747
Å
Cell b
8.3747
Å
Cell c
8.3747
Å
α angle
57.58
°
β angle
57.58
°
γ angle
57.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2HgTeS3
Sn
4.00 · 28.6%
Hg
2.00 · 14.3%
Te
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.4859
eV/atom
Corrected total energy
-54.5840
eV
Raw total energy
-50.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_145_spg166

Decomposition

SnS HgTe SnS2

Computed at

2022-07-01 13:22:48.918355

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: agm004760652).

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 agm004760652
data_agm004760652
_cell_length_a     8.37474
_cell_length_b     8.37474
_cell_length_c     8.37474
_cell_angle_alpha  57.58265
_cell_angle_beta   57.58265
_cell_angle_gamma  57.58265
_cell_volume       392.25372
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.40840 0.40840 0.40840 1.00000
  Hg2 Hg 0.59160 0.59160 0.59160 1.00000
  Te1 Te 0.74309 0.74309 0.74309 1.00000
  Te2 Te 0.25691 0.25691 0.25691 1.00000
  S1 S 0.21349 0.75236 0.75236 1.00000
  S2 S 0.75236 0.21349 0.75236 1.00000
  S3 S 0.75236 0.75236 0.21349 1.00000
  S4 S 0.78651 0.24764 0.24764 1.00000
  S5 S 0.24764 0.78651 0.24764 1.00000
  S6 S 0.24764 0.24764 0.78651 1.00000
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