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HEAS Data Platform · Materials Science Database

Y2Ni3Ir

Alexandria ALEX

Alex-ID: agm033450685 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2Ni3Ir
Alex-ID
agm033450685
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
194.94
ų
Cell a
5.1124
Å
Cell b
5.1124
Å
Cell c
8.6126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ni3Ir
Y
4.00 · 33.3%
Ni
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.5231
eV/atom
Corrected total energy
-84.5545
eV
Raw total energy
-84.5545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_631_spg194

Decomposition

Y2Ni3Ir

Computed at

2025-04-14 04:37:12

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: agm033450685).

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 agm033450685
data_agm033450685
_cell_length_a     5.11236
_cell_length_b     5.11236
_cell_length_c     8.61255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       194.94182
_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 0.66667 0.33333 0.93409 1.00000
  Y2 Y 0.33333 0.66667 0.43409 1.00000
  Y3 Y 0.66667 0.33333 0.56591 1.00000
  Y4 Y 0.33333 0.66667 0.06591 1.00000
  Ni1 Ni 0.16709 0.83291 0.75000 1.00000
  Ni2 Ni 0.83291 0.66581 0.25000 1.00000
  Ni3 Ni 0.33419 0.16709 0.25000 1.00000
  Ni4 Ni 0.66581 0.83291 0.75000 1.00000
  Ni5 Ni 0.16709 0.33419 0.75000 1.00000
  Ni6 Ni 0.83291 0.16709 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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