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Dy6Hg3Ir2Au

Alexandria ALEX

Alex-ID: agm045386052 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Hg3Ir2Au
Alex-ID
agm045386052
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.78
ų
Cell a
7.9189
Å
Cell b
7.9189
Å
Cell c
8.9878
Å
α angle
58.12
°
β angle
121.88
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Hg3Ir2Au
Dy
6.00 · 50.0%
Hg
3.00 · 25.0%
Ir
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6708
eV/atom
Corrected total energy
-57.7538
eV
Raw total energy
-57.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy6Hg3IrAu2 Dy2HgIr

Computed at

2024-12-08 07:29:12

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: agm045386052).

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 agm045386052
data_agm045386052
_cell_length_a     7.91891
_cell_length_b     7.91891
_cell_length_c     8.98784
_cell_angle_alpha  58.11729
_cell_angle_beta   121.88271
_cell_angle_gamma  142.98898
_cell_volume       281.78152
_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 0.92337 0.07663 0.27167 1.00000
  Dy2 Dy 0.74567 0.25433 0.72238 1.00000
  Dy3 Dy 0.07663 0.92337 0.72833 1.00000
  Dy4 Dy 0.59798 0.40202 0.27720 1.00000
  Dy5 Dy 0.25433 0.74567 0.27762 1.00000
  Dy6 Dy 0.40202 0.59798 0.72280 1.00000
  Hg1 Hg 0.66497 0.33503 0.99226 1.00000
  Hg2 Hg 0.33503 0.66497 0.00774 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83569 0.16431 0.49849 1.00000
  Ir2 Ir 0.16431 0.83569 0.50151 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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