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Dy6Hg3OsRu2

Alexandria ALEX

Alex-ID: agm047804238 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Hg3OsRu2
Alex-ID
agm047804238
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.34
ų
Cell a
4.8813
Å
Cell b
7.7363
Å
Cell c
8.4075
Å
α angle
68.31
°
β angle
73.06
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Hg3OsRu2
Dy
6.00 · 50.0%
Hg
3.00 · 25.0%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-63.6703
eV
Raw total energy
-63.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.0489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Dy5HgOs2 Dy6Hg5Os Dy2HgRu DyOs2

Computed at

2024-10-26 01:49:12.385652

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: agm047804238).

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 agm047804238
data_agm047804238
_cell_length_a     4.88127
_cell_length_b     7.73627
_cell_length_c     8.40749
_cell_angle_alpha  68.31119
_cell_angle_beta   73.05858
_cell_angle_gamma  71.57214
_cell_volume       274.34378
_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 0.42759 0.92752 0.21592 1.00000
  Dy2 Dy 0.23859 0.73955 0.78448 1.00000
  Dy3 Dy 0.57241 0.07248 0.78408 1.00000
  Dy4 Dy 0.09381 0.59525 0.21597 1.00000
  Dy5 Dy 0.76141 0.26045 0.21552 1.00000
  Dy6 Dy 0.90619 0.40475 0.78403 1.00000
  Hg1 Hg 0.16747 0.16797 0.49709 1.00000
  Hg2 Hg 0.83253 0.83203 0.50291 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33292 0.33442 0.99982 1.00000
  Ru2 Ru 0.66708 0.66558 0.00018 1.00000
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