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HEAS Data Platform · Materials Science Database

Y6Al3Ni4IrPb

Alexandria ALEX

Alex-ID: agm010647340 · Space group: P-6m2 (#187)

Basic Information

Formula
Y6Al3Ni4IrPb
Alex-ID
agm010647340
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
312.86
ų
Cell a
9.3536
Å
Cell b
9.3536
Å
Cell c
4.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al3Ni4IrPb
Y
6.00 · 40.0%
Al
3.00 · 20.0%
Ni
4.00 · 26.7%
Ir
1.00 · 6.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.6323
eV/atom
Corrected total energy
-95.2050
eV
Raw total energy
-95.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.5789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

YAlNi YAlIr Y2AlNi2 Y5Pb3 Y3(AlNi3)2

Computed at

2025-03-14 09:40:37

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: agm010647340).

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 agm010647340
data_agm010647340
_cell_length_a     9.35363
_cell_length_b     9.35363
_cell_length_c     4.12885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99433
_cell_volume       312.85623
_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 0.84042 0.68061 0.00000 1.00000
  Y2 Y 0.31939 0.15958 0.00000 1.00000
  Y3 Y 0.84035 0.15965 0.00000 1.00000
  Y4 Y 0.20742 0.41461 0.50000 1.00000
  Y5 Y 0.58539 0.79258 0.50000 1.00000
  Y6 Y 0.20743 0.79257 0.50000 1.00000
  Al1 Al 0.56879 0.13737 0.50000 1.00000
  Al2 Al 0.86263 0.43121 0.50000 1.00000
  Al3 Al 0.56884 0.43116 0.50000 1.00000
  Ni1 Ni 0.66668 0.33332 0.00000 1.00000
  Ni2 Ni 0.48708 0.97396 0.00000 1.00000
  Ni3 Ni 0.02604 0.51292 0.00000 1.00000
  Ni4 Ni 0.48719 0.51281 0.00000 1.00000
  Ir1 Ir 0.33346 0.66654 0.00000 1.00000
  Pb1 Pb 0.00002 0.99998 0.50000 1.00000
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