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HEAS Data Platform · Materials Science Database

Y8Al4Ni

Alexandria ALEX

Alex-ID: agm097923920 · Space group: Pm (#6)

Basic Information

Formula
Y8Al4Ni
Alex-ID
agm097923920
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
339.48
ų
Cell a
3.7706
Å
Cell b
9.8890
Å
Cell c
10.3551
Å
α angle
61.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Al4Ni
Y
8.00 · 61.5%
Al
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-75.4290
eV
Raw total energy
-75.4290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
13.1911
Total magnetisation
0.7436
μB

Additional Information

Prototype ID

AB4C8_2019_spg44

Decomposition

YAlNi Y14(AlNi)3 Y2Al

Computed at

2025-06-02 08:43:04

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: agm097923920).

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 agm097923920
data_agm097923920
_cell_length_a     3.77057
_cell_length_b     9.88904
_cell_length_c     10.35512
_cell_angle_alpha  61.54889
_cell_angle_beta   90.00123
_cell_angle_gamma  90.00134
_cell_volume       339.48091
_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 0.80769 0.14694 0.15925 1.00000
  Y2 Y 0.80769 0.67855 0.19202 1.00000
  Y3 Y 0.80770 0.63934 0.66032 1.00000
  Y4 Y 0.80729 0.23032 0.61925 1.00000
  Y5 Y 0.30759 0.84989 0.36810 1.00000
  Y6 Y 0.30757 0.32431 0.30388 1.00000
  Y7 Y 0.30777 0.31731 0.85766 1.00000
  Y8 Y 0.30782 0.83241 0.82278 1.00000
  Al1 Al 0.80815 0.01602 0.93475 1.00000
  Al2 Al 0.80766 0.50576 0.99918 1.00000
  Al3 Al 0.30742 0.50719 0.48746 1.00000
  Al4 Al 0.80750 0.00183 0.50814 1.00000
  Ni1 Ni 0.30815 0.95013 0.08723 1.00000
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