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Dy6HoHg8

Alexandria ALEX

Alex-ID: agm072396040 · Space group: R-3 (#148)

Basic Information

Formula
Dy6HoHg8
Alex-ID
agm072396040
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
405.65
ų
Cell a
7.7291
Å
Cell b
7.7291
Å
Cell c
7.7291
Å
α angle
71.97
°
β angle
71.97
°
γ angle
71.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HoHg8
Dy
6.00 · 40.0%
Ho
1.00 · 6.7%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.2928
eV/atom
Corrected total energy
-39.4798
eV
Raw total energy
-39.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Dy3Hg4 DyHo4Hg5 DyHg

Computed at

2024-10-06 00:12:29.730025

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: agm072396040).

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 agm072396040
data_agm072396040
_cell_length_a     7.72905
_cell_length_b     7.72905
_cell_length_c     7.72905
_cell_angle_alpha  71.96868
_cell_angle_beta   71.96868
_cell_angle_gamma  71.96868
_cell_volume       405.65064
_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 0.16591 0.64766 0.42262 1.00000
  Dy2 Dy 0.42262 0.16591 0.64766 1.00000
  Dy3 Dy 0.64766 0.42262 0.16591 1.00000
  Dy4 Dy 0.83409 0.35234 0.57738 1.00000
  Dy5 Dy 0.57738 0.83409 0.35234 1.00000
  Dy6 Dy 0.35234 0.57738 0.83409 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.27198 0.27198 0.27198 1.00000
  Hg2 Hg 0.72802 0.72802 0.72802 1.00000
  Hg3 Hg 0.84285 0.04391 0.40438 1.00000
  Hg4 Hg 0.40438 0.84285 0.04391 1.00000
  Hg5 Hg 0.04391 0.40438 0.84285 1.00000
  Hg6 Hg 0.15715 0.95609 0.59562 1.00000
  Hg7 Hg 0.59562 0.15715 0.95609 1.00000
  Hg8 Hg 0.95609 0.59562 0.15715 1.00000
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