Navigation

HEAS Data Platform · Materials Science Database

YIr

Alexandria ALEX

Alex-ID: agm005444680 · Space group: Cm (#8)

Basic Information

Formula
YIr
Alex-ID
agm005444680
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.89
ų
Cell a
5.5106
Å
Cell b
5.5106
Å
Cell c
7.0457
Å
α angle
72.44
°
β angle
72.44
°
γ angle
42.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIr
Y
3.00 · 50.0%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.5913
eV/atom
Corrected total energy
-49.5198
eV
Raw total energy
-49.5198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1484
eV
DOS at Fermi level
2.9247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

Y4Ir3 YIr2

Computed at

2023-03-22 02:02:15.140586

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: agm005444680).

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 agm005444680
data_agm005444680
_cell_length_a     5.51056
_cell_length_b     5.51056
_cell_length_c     7.04566
_cell_angle_alpha  72.43552
_cell_angle_beta   72.43552
_cell_angle_gamma  42.55357
_cell_volume       136.89240
_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 0.37817 0.37817 0.30415 1.00000
  Y2 Y 0.01965 0.01965 0.59858 1.00000
  Y3 Y 0.17488 0.17488 0.96964 1.00000
  Ir1 Ir 0.87058 0.87058 0.99906 1.00000
  Ir2 Ir 0.65688 0.65688 0.31731 1.00000
  Ir3 Ir 0.73318 0.73318 0.64458 1.00000
Get direct link