Navigation

HEAS Data Platform · Materials Science Database

Y4Ir5

Alexandria ALEX

Alex-ID: agm005503525 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Ir5
Alex-ID
agm005503525
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.06
ų
Cell a
6.9187
Å
Cell b
6.9187
Å
Cell c
6.9187
Å
α angle
95.25
°
β angle
95.25
°
γ angle
144.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ir5
Y
4.00 · 44.4%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2991
eV/atom
Formation energy
-0.4913
eV/atom
Corrected total energy
-74.5786
eV
Raw total energy
-74.5786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Y4Ir3 YIr2

Computed at

2023-03-19 15:55:28.896520

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: agm005503525).

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 agm005503525
data_agm005503525
_cell_length_a     6.91874
_cell_length_b     6.91874
_cell_length_c     6.91874
_cell_angle_alpha  95.25223
_cell_angle_beta   95.25223
_cell_angle_gamma  144.77756
_cell_volume       182.06369
_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 0.00000 0.71161 0.71161 1.00000
  Y2 Y 0.00000 0.28839 0.28839 1.00000
  Y3 Y 0.71161 0.00000 0.71161 1.00000
  Y4 Y 0.28839 0.00000 0.28839 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66289 0.66289 0.32579 1.00000
  Ir3 Ir 0.33711 0.33711 0.67421 1.00000
  Ir4 Ir 0.66289 0.33711 0.00000 1.00000
  Ir5 Ir 0.33711 0.66289 0.00000 1.00000
Get direct link