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Dy8Hg4PS3

Alexandria ALEX

Alex-ID: agm004728982 · Space group: R-3m (#166)

Basic Information

Formula
Dy8Hg4PS3
Alex-ID
agm004728982
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
394.85
ų
Cell a
7.7523
Å
Cell b
8.8153
Å
Cell c
7.7430
Å
α angle
116.03
°
β angle
120.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Hg4PS3
Dy
8.00 · 50.0%
Hg
4.00 · 25.0%
P
1.00 · 6.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-1.2794
eV/atom
Corrected total energy
-76.5355
eV
Raw total energy
-74.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Dy4PS3 DyHg

Computed at

2022-07-10 07:53:31.139103

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: agm004728982).

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 agm004728982
data_agm004728982
_cell_length_a     7.75231
_cell_length_b     8.81535
_cell_length_c     7.74296
_cell_angle_alpha  116.03047
_cell_angle_beta   120.03995
_cell_angle_gamma  90.00000
_cell_volume       394.84810
_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 0.23642 0.71195 0.97576 1.00000
  Dy2 Dy 0.23642 0.71185 0.47284 1.00000
  Dy3 Dy 0.26241 0.28754 0.52482 1.00000
  Dy4 Dy 0.73934 0.71195 0.97576 1.00000
  Dy5 Dy 0.26066 0.28805 0.02424 1.00000
  Dy6 Dy 0.73759 0.71246 0.47518 1.00000
  Dy7 Dy 0.76358 0.28815 0.52716 1.00000
  Dy8 Dy 0.76358 0.28805 0.02424 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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