Navigation

HEAS Data Platform · Materials Science Database

YAl3Ni

Alexandria ALEX

Alex-ID: agm005527273 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
YAl3Ni
Alex-ID
agm005527273
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
364.44
ų
Cell a
3.6549
Å
Cell b
9.6127
Å
Cell c
10.3731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl3Ni
Y
4.00 · 20.0%
Ni
4.00 · 20.0%
Al
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
-0.2773
eV/atom
Corrected total energy
-99.4808
eV
Raw total energy
-99.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
10.3065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_175_spg62

Decomposition

YAl3Ni

Computed at

2023-08-15 17:19:59

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: agm005527273).

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 agm005527273
data_agm005527273
_cell_length_a     3.65488
_cell_length_b     9.61272
_cell_length_c     10.37312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.44215
_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 0.25000 0.10222 0.61328 1.00000
  Y2 Y 0.75000 0.39778 0.11328 1.00000
  Y3 Y 0.75000 0.89778 0.38672 1.00000
  Y4 Y 0.25000 0.60222 0.88672 1.00000
  Ni1 Ni 0.25000 0.20956 0.94120 1.00000
  Ni2 Ni 0.75000 0.29044 0.44120 1.00000
  Ni3 Ni 0.75000 0.79044 0.05880 1.00000
  Ni4 Ni 0.25000 0.70956 0.55880 1.00000
  Al1 Al 0.25000 0.14922 0.30180 1.00000
  Al2 Al 0.75000 0.35078 0.80180 1.00000
  Al3 Al 0.75000 0.85078 0.69820 1.00000
  Al4 Al 0.25000 0.64922 0.19820 1.00000
  Al5 Al 0.25000 0.40845 0.33393 1.00000
  Al6 Al 0.75000 0.09155 0.83393 1.00000
  Al7 Al 0.75000 0.59155 0.66607 1.00000
  Al8 Al 0.25000 0.90845 0.16607 1.00000
  Al9 Al 0.25000 0.41641 0.58472 1.00000
  Al10 Al 0.75000 0.08359 0.08472 1.00000
  Al11 Al 0.75000 0.58359 0.41528 1.00000
  Al12 Al 0.25000 0.91641 0.91528 1.00000
Get direct link