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Hg(Te3Se4)2

Alexandria ALEX

Alex-ID: agm072269028 · Space group: R-3m (#166)

Basic Information

Formula
Hg(Te3Se4)2
Alex-ID
agm072269028
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
512.78
ų
Cell a
8.0962
Å
Cell b
8.0962
Å
Cell c
8.0962
Å
α angle
98.17
°
β angle
98.17
°
γ angle
98.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Te3Se4)2
Hg
1.00 · 6.7%
Te
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.1002
eV/atom
Corrected total energy
-45.6322
eV
Raw total energy
-45.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

TeSe TeSe2 HgSe

Computed at

2024-10-07 07:26:36.250622

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: agm072269028).

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 agm072269028
data_agm072269028
_cell_length_a     8.09623
_cell_length_b     8.09623
_cell_length_c     8.09623
_cell_angle_alpha  98.17371
_cell_angle_beta   98.17371
_cell_angle_gamma  98.17371
_cell_volume       512.78074
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75816 0.37976 0.75811 1.00000
  Te2 Te 0.37976 0.75811 0.75816 1.00000
  Te3 Te 0.75811 0.75816 0.37976 1.00000
  Te4 Te 0.24184 0.62024 0.24189 1.00000
  Te5 Te 0.62024 0.24189 0.24184 1.00000
  Te6 Te 0.24189 0.24184 0.62024 1.00000
  Se1 Se 0.78955 0.78955 0.78955 1.00000
  Se2 Se 0.21045 0.21045 0.21045 1.00000
  Se3 Se 0.50006 0.82159 0.17729 1.00000
  Se4 Se 0.82159 0.17729 0.50006 1.00000
  Se5 Se 0.17729 0.50006 0.82159 1.00000
  Se6 Se 0.49994 0.17841 0.82271 1.00000
  Se7 Se 0.17841 0.82271 0.49994 1.00000
  Se8 Se 0.82271 0.49994 0.17841 1.00000
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