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Y8HgSb3Te4

Alexandria ALEX

Alex-ID: agm004719081 · Space group: R-3m (#166)

Basic Information

Formula
Y8HgSb3Te4
Alex-ID
agm004719081
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.61
ų
Cell a
8.7386
Å
Cell b
8.7727
Å
Cell c
8.7386
Å
α angle
119.87
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8HgSb3Te4
Y
8.00 · 50.0%
Hg
1.00 · 6.3%
Sb
3.00 · 18.8%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.1808
eV/atom
Corrected total energy
-95.8913
eV
Raw total energy
-95.8913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9335
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y6HgTe5 Y2SbTe YHg

Computed at

2023-02-05 20:49:00.344129

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: agm004719081).

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 agm004719081
data_agm004719081
_cell_length_a     8.73858
_cell_length_b     8.77269
_cell_length_c     8.73861
_cell_angle_alpha  119.87204
_cell_angle_beta   119.99989
_cell_angle_gamma  90.00000
_cell_volume       474.61263
_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
  Y1 Y 0.24357 0.73823 0.99465 1.00000
  Y2 Y 0.24358 0.73823 0.48716 1.00000
  Y3 Y 0.25413 0.26239 0.50827 1.00000
  Y4 Y 0.75108 0.73823 0.99465 1.00000
  Y5 Y 0.24892 0.26177 0.00535 1.00000
  Y6 Y 0.74587 0.73761 0.49173 1.00000
  Y7 Y 0.75642 0.26177 0.51284 1.00000
  Y8 Y 0.75643 0.26177 0.00535 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
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