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YAl2NiH8

Alexandria ALEX

Alex-ID: agm007456414 · Space group: C2/m (#12)

Basic Information

Formula
YAl2NiH8
Alex-ID
agm007456414
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.72
ų
Cell a
4.7270
Å
Cell b
4.7270
Å
Cell c
8.3767
Å
α angle
55.26
°
β angle
55.26
°
γ angle
53.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl2NiH8
Y
1.00 · 8.3%
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.1648
eV/atom
Corrected total energy
-47.6341
eV
Raw total energy
-47.6341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_787_spg2

Decomposition

Al4Ni3 AlH9 YH3 AlH3

Computed at

2024-08-07 23:18:41.833333

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: agm007456414).

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 agm007456414
data_agm007456414
_cell_length_a     4.72695
_cell_length_b     4.72695
_cell_length_c     8.37672
_cell_angle_alpha  55.25579
_cell_angle_beta   55.25579
_cell_angle_gamma  53.40201
_cell_volume       115.71871
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.60875 0.60875 0.29860 1.00000
  Al2 Al 0.39125 0.39125 0.70140 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.13478 0.13478 0.86918 1.00000
  H2 H 0.23619 0.23619 0.35324 1.00000
  H3 H 0.86522 0.86522 0.13082 1.00000
  H4 H 0.76381 0.76381 0.64676 1.00000
  H5 H 0.30414 0.84149 0.17818 1.00000
  H6 H 0.69586 0.15851 0.82182 1.00000
  H7 H 0.84149 0.30414 0.17818 1.00000
  H8 H 0.15851 0.69586 0.82182 1.00000
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