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HgSb3Te5

Alexandria ALEX

Alex-ID: agm072355779 · Space group: P1 (#1)

Basic Information

Formula
HgSb3Te5
Alex-ID
agm072355779
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
324.30
ų
Cell a
5.7500
Å
Cell b
7.3533
Å
Cell c
8.3684
Å
α angle
109.11
°
β angle
93.76
°
γ angle
101.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSb3Te5
Hg
1.00 · 11.1%
Sb
3.00 · 33.3%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-28.5016
eV
Raw total energy
-28.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_927_spg8

Decomposition

Sb16Te3 Sb2Te3 HgTe

Computed at

2024-09-24 20:11:58.466895

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: agm072355779).

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 agm072355779
data_agm072355779
_cell_length_a     5.75003
_cell_length_b     7.35328
_cell_length_c     8.36844
_cell_angle_alpha  109.10971
_cell_angle_beta   93.76175
_cell_angle_gamma  101.52190
_cell_volume       324.29945
_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 0.28760 0.04432 0.02406 1.00000
  Sb1 Sb 0.25529 0.15632 0.55286 1.00000
  Sb2 Sb 0.03163 0.54282 0.11982 1.00000
  Sb3 Sb 0.07875 0.51925 0.62345 1.00000
  Te1 Te 0.44205 0.67597 0.92421 1.00000
  Te2 Te 0.66194 0.32591 0.28646 1.00000
  Te3 Te 0.38397 0.68515 0.42438 1.00000
  Te4 Te 0.94924 0.09601 0.79429 1.00000
  Te5 Te 0.90752 0.95375 0.25290 1.00000
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