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DyAl2H8Ru

Alexandria ALEX

Alex-ID: agm007616775 · Space group: P-1 (#2)

Basic Information

Formula
DyAl2H8Ru
Alex-ID
agm007616775
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.92
ų
Cell a
4.1791
Å
Cell b
5.4929
Å
Cell c
4.8920
Å
α angle
86.34
°
β angle
83.46
°
γ angle
94.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl2H8Ru
Dy
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.2746
eV/atom
Corrected total energy
-50.5833
eV
Raw total energy
-50.5833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_369_spg2

Decomposition

AlH9 DyH3 Al2Ru DyH5Ru

Computed at

2024-02-09 10:11:12

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: agm007616775).

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 agm007616775
data_agm007616775
_cell_length_a     4.17908
_cell_length_b     5.49292
_cell_length_c     4.89198
_cell_angle_alpha  86.34122
_cell_angle_beta   83.46422
_cell_angle_gamma  94.52075
_cell_volume       110.91950
_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 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50363 0.23145 0.08613 1.00000
  Al2 Al 0.49637 0.76855 0.91387 1.00000
  H1 H 0.52538 0.33487 0.40755 1.00000
  H2 H 0.07315 0.12421 0.30005 1.00000
  H3 H 0.47462 0.66513 0.59245 1.00000
  H4 H 0.78608 0.77692 0.22139 1.00000
  H5 H 0.21392 0.22308 0.77861 1.00000
  H6 H 0.28249 0.52945 0.10873 1.00000
  H7 H 0.71751 0.47055 0.89127 1.00000
  H8 H 0.92685 0.87579 0.69995 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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