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Y2SiNi6H

Alexandria ALEX

Alex-ID: agm007446077 · Space group: R-3m (#166)

Basic Information

Formula
Y2SiNi6H
Alex-ID
agm007446077
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.19
ų
Cell a
6.3321
Å
Cell b
6.3321
Å
Cell c
6.3321
Å
α angle
49.09
°
β angle
49.09
°
γ angle
49.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2SiNi6H
Y
2.00 · 20.0%
Si
1.00 · 10.0%
Ni
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.4697
eV/atom
Corrected total energy
-60.9896
eV
Raw total energy
-60.9896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

YNi5 Y2Ni7 YH2 YSiNi4

Computed at

2024-05-29 10:38:07.548814

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: agm007446077).

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 agm007446077
data_agm007446077
_cell_length_a     6.33206
_cell_length_b     6.33206
_cell_length_c     6.33206
_cell_angle_alpha  49.09454
_cell_angle_beta   49.09454
_cell_angle_gamma  49.09454
_cell_volume       133.18631
_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 0.78003 0.78003 0.78003 1.00000
  Y2 Y 0.21997 0.21997 0.21997 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.77134 0.28365 0.77134 1.00000
  Ni2 Ni 0.71635 0.22866 0.22866 1.00000
  Ni3 Ni 0.77134 0.77134 0.28365 1.00000
  Ni4 Ni 0.22866 0.22866 0.71635 1.00000
  Ni5 Ni 0.28365 0.77134 0.77134 1.00000
  Ni6 Ni 0.22866 0.71635 0.22866 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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