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DyH7Ru5

Alexandria ALEX

Alex-ID: agm007352407 · Space group: P1 (#1)

Basic Information

Formula
DyH7Ru5
Alex-ID
agm007352407
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.55
ų
Cell a
5.6479
Å
Cell b
4.9962
Å
Cell c
5.7601
Å
α angle
93.77
°
β angle
119.48
°
γ angle
115.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH7Ru5
Dy
1.00 · 7.7%
H
7.00 · 53.8%
Ru
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
-0.0548
eV/atom
Corrected total energy
-74.3739
eV
Raw total energy
-74.3739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
6.5069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_74_spg1

Decomposition

H8Ru3 DyH5Ru Ru

Computed at

2024-03-05 21:26:32.750401

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: agm007352407).

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 agm007352407
data_agm007352407
_cell_length_a     5.64795
_cell_length_b     4.99622
_cell_length_c     5.76007
_cell_angle_alpha  93.77412
_cell_angle_beta   119.47891
_cell_angle_gamma  115.44901
_cell_volume       119.55411
_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 0.83811 0.08627 0.97703 1.00000
  H1 H 0.02832 0.61362 0.93338 1.00000
  H2 H 0.46039 0.57806 0.81403 1.00000
  H3 H 0.70871 0.81404 0.58078 1.00000
  H4 H 0.22335 0.56121 0.35493 1.00000
  H5 H 0.71606 0.22113 0.25317 1.00000
  H6 H 0.18334 0.96977 0.31320 1.00000
  H7 H 0.44074 0.17712 0.77275 1.00000
  Ru1 Ru 0.02357 0.43472 0.64350 1.00000
  Ru2 Ru 0.00004 0.90136 0.50631 1.00000
  Ru3 Ru 0.42515 0.85913 0.24965 1.00000
  Ru4 Ru 0.48241 0.41114 0.53466 1.00000
  Ru5 Ru 0.46981 0.37242 0.06663 1.00000
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