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Dy8Hg6S

Alexandria ALEX

Alex-ID: agm072491114 · Space group: R-3 (#148)

Basic Information

Formula
Dy8Hg6S
Alex-ID
agm072491114
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
419.38
ų
Cell a
7.7910
Å
Cell b
7.7910
Å
Cell c
7.7910
Å
α angle
72.66
°
β angle
72.66
°
γ angle
72.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Hg6S
Dy
8.00 · 53.3%
Hg
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
-0.5574
eV/atom
Corrected total energy
-51.4844
eV
Raw total energy
-50.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Dy2Hg Dy6HgS4 DyHg

Computed at

2024-10-07 09:13:55.469770

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: agm072491114).

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 agm072491114
data_agm072491114
_cell_length_a     7.79103
_cell_length_b     7.79103
_cell_length_c     7.79103
_cell_angle_alpha  72.65718
_cell_angle_beta   72.65718
_cell_angle_gamma  72.65718
_cell_volume       419.38044
_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
  Dy1 Dy 0.31556 0.31556 0.31556 1.00000
  Dy2 Dy 0.68444 0.68444 0.68444 1.00000
  Dy3 Dy 0.84103 0.09024 0.33732 1.00000
  Dy4 Dy 0.33732 0.84103 0.09024 1.00000
  Dy5 Dy 0.09024 0.33732 0.84103 1.00000
  Dy6 Dy 0.15897 0.90976 0.66268 1.00000
  Dy7 Dy 0.66268 0.15897 0.90976 1.00000
  Dy8 Dy 0.90976 0.66268 0.15897 1.00000
  Hg1 Hg 0.08502 0.67080 0.46735 1.00000
  Hg2 Hg 0.46735 0.08502 0.67080 1.00000
  Hg3 Hg 0.67080 0.46735 0.08502 1.00000
  Hg4 Hg 0.91498 0.32920 0.53265 1.00000
  Hg5 Hg 0.53265 0.91498 0.32920 1.00000
  Hg6 Hg 0.32920 0.53265 0.91498 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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