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DyH7(RuAu)2

Alexandria ALEX

Alex-ID: agm006456773 · Space group: Immm (#71)

Basic Information

Formula
DyH7(RuAu)2
Alex-ID
agm006456773
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.96
ų
Cell a
9.8759
Å
Cell b
9.8759
Å
Cell c
9.8759
Å
α angle
159.18
°
β angle
158.94
°
γ angle
29.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH7(RuAu)2
Dy
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-54.2647
eV
Raw total energy
-54.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.2345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_385_spg8

Decomposition

H6Au DyH5Ru Au Ru

Computed at

2024-02-29 10:29:46.191264

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: agm006456773).

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 agm006456773
data_agm006456773
_cell_length_a     9.87591
_cell_length_b     9.87591
_cell_length_c     9.87591
_cell_angle_alpha  159.18137
_cell_angle_beta   158.93702
_cell_angle_gamma  29.78493
_cell_volume       122.96457
_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 0.49992 0.50000 0.99992 1.00000
  H1 H 0.57950 0.07949 0.50002 1.00000
  H2 H 0.81381 0.81373 0.00008 1.00000
  H3 H 0.91327 0.41307 0.50021 1.00000
  H4 H 0.42053 0.92051 0.50002 1.00000
  H5 H 0.18635 0.18627 0.00008 1.00000
  H6 H 0.08714 0.58693 0.50021 1.00000
  H7 H 0.99884 0.00000 0.99884 1.00000
  Ru1 Ru 0.09192 0.09183 0.00009 1.00000
  Ru2 Ru 0.90826 0.90817 0.00009 1.00000
  Au1 Au 0.71033 0.21025 0.50007 1.00000
  Au2 Au 0.28982 0.78975 0.50007 1.00000
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