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HgTeS2I

Alexandria ALEX

Alex-ID: agm005010456 · Space group: P2_1/m (#11)

Basic Information

Formula
HgTeS2I
Alex-ID
agm005010456
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.29
ų
Cell a
6.6211
Å
Cell b
7.3897
Å
Cell c
7.6302
Å
α angle
94.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTeS2I
Hg
2.00 · 20.0%
Te
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.2901
eV/atom
Corrected total energy
-29.5164
eV
Raw total energy
-26.8626
eV

Electronic Structure

Indirect band gap
0.3499
eV
Direct band gap
0.6335
eV
DOS at Fermi level
0.0258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1622_spg11

Decomposition

HgS9 Hg3(TeI)2 HgI2 Te

Computed at

2022-08-05 02:44:20.473861

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: agm005010456).

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 agm005010456
data_agm005010456
_cell_length_a     6.62106
_cell_length_b     7.38970
_cell_length_c     7.63016
_cell_angle_alpha  94.27653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.28650
_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
  Hg1 Hg 0.25000 0.64672 0.90268 1.00000
  Hg2 Hg 0.75000 0.35328 0.09732 1.00000
  Te1 Te 0.25000 0.62867 0.38872 1.00000
  Te2 Te 0.75000 0.37133 0.61128 1.00000
  S1 S 0.75000 0.59281 0.41542 1.00000
  S2 S 0.25000 0.40719 0.58458 1.00000
  S3 S 0.75000 0.57641 0.87767 1.00000
  S4 S 0.25000 0.42359 0.12233 1.00000
  I1 I 0.25000 0.96600 0.75592 1.00000
  I2 I 0.75000 0.03400 0.24408 1.00000
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