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Y(H2Ru)6

Alexandria ALEX

Alex-ID: agm006554359 · Space group: R-3 (#148)

Basic Information

Formula
Y(H2Ru)6
Alex-ID
agm006554359
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
146.96
ų
Cell a
5.4017
Å
Cell b
5.4017
Å
Cell c
5.4017
Å
α angle
101.31
°
β angle
101.31
°
γ angle
101.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(H2Ru)6
Y
1.00 · 5.3%
H
12.00 · 63.2%
Ru
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1770
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-101.5542
eV
Raw total energy
-101.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

H8Ru3 YH5Ru Ru

Computed at

2024-02-26 10:36:51

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: agm006554359).

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 agm006554359
data_agm006554359
_cell_length_a     5.40170
_cell_length_b     5.40170
_cell_length_c     5.40170
_cell_angle_alpha  101.31423
_cell_angle_beta   101.31423
_cell_angle_gamma  101.31423
_cell_volume       146.96287
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.44120 0.17119 0.57992 1.00000
  H2 H 0.17119 0.57992 0.44120 1.00000
  H3 H 0.57992 0.44120 0.17119 1.00000
  H4 H 0.55880 0.82881 0.42008 1.00000
  H5 H 0.82881 0.42008 0.55880 1.00000
  H6 H 0.42008 0.55880 0.82881 1.00000
  H7 H 0.12291 0.96456 0.63608 1.00000
  H8 H 0.36392 0.87709 0.03544 1.00000
  H9 H 0.03544 0.36392 0.87709 1.00000
  H10 H 0.87709 0.03544 0.36392 1.00000
  H11 H 0.63608 0.12291 0.96456 1.00000
  H12 H 0.96456 0.63608 0.12291 1.00000
  Ru1 Ru 0.15247 0.29672 0.58410 1.00000
  Ru2 Ru 0.70328 0.41590 0.84753 1.00000
  Ru3 Ru 0.41590 0.84753 0.70328 1.00000
  Ru4 Ru 0.84753 0.70328 0.41590 1.00000
  Ru5 Ru 0.29672 0.58410 0.15247 1.00000
  Ru6 Ru 0.58410 0.15247 0.29672 1.00000
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