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Y2H5Ru2

Alexandria ALEX

Alex-ID: agm006408985 · Space group: Imma (#74)

Basic Information

Formula
Y2H5Ru2
Alex-ID
agm006408985
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
188.29
ų
Cell a
8.1672
Å
Cell b
8.1672
Å
Cell c
8.1672
Å
α angle
143.97
°
β angle
143.77
°
γ angle
52.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2H5Ru2
Y
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.5337
eV/atom
Corrected total energy
-104.9600
eV
Raw total energy
-104.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
7.6639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

Y2H4Ru YH5Ru Ru

Computed at

2024-02-28 05:51:04.839072

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: agm006408985).

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 agm006408985
data_agm006408985
_cell_length_a     8.16719
_cell_length_b     8.16719
_cell_length_c     8.16719
_cell_angle_alpha  143.97142
_cell_angle_beta   143.77444
_cell_angle_gamma  52.01752
_cell_volume       188.28932
_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
  Y1 Y 0.12741 0.63912 0.50749 1.00000
  Y2 Y 0.87259 0.38008 0.51171 1.00000
  Y3 Y 0.63163 0.13912 0.51171 1.00000
  Y4 Y 0.36837 0.88008 0.50749 1.00000
  H1 H 0.74885 0.75815 0.50953 1.00000
  H2 H 0.25115 0.76068 0.00930 1.00000
  H3 H 0.74862 0.25815 0.00930 1.00000
  H4 H 0.25138 0.26068 0.50953 1.00000
  H5 H 0.11158 0.13476 0.99609 1.00000
  H6 H 0.88842 0.88451 0.02318 1.00000
  H7 H 0.63867 0.63476 0.02318 1.00000
  H8 H 0.36133 0.38451 0.99609 1.00000
  H9 H 0.49999 0.50968 0.50967 1.00000
  H10 H 0.50001 0.00968 0.00970 1.00000
  Ru1 Ru 0.00000 0.00955 0.00955 1.00000
  Ru2 Ru 0.50000 0.50955 0.00955 1.00000
  Ru3 Ru 0.22718 0.25965 0.98683 1.00000
  Ru4 Ru 0.77282 0.75965 0.03247 1.00000
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