Navigation

HEAS Data Platform · Materials Science Database

Y(H4Ir)2

Alexandria ALEX

Alex-ID: agm007326318 · Space group: Fmmm (#69)

Basic Information

Formula
Y(H4Ir)2
Alex-ID
agm007326318
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
92.58
ų
Cell a
4.4224
Å
Cell b
4.4224
Å
Cell c
5.6128
Å
α angle
69.36
°
β angle
110.64
°
γ angle
83.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(H4Ir)2
Y
1.00 · 9.1%
H
8.00 · 72.7%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-52.1800
eV
Raw total energy
-52.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_22_spg97

Decomposition

YH6Ir Ir H2

Computed at

2025-05-27 08:53:37

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: agm007326318).

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 agm007326318
data_agm007326318
_cell_length_a     4.42236
_cell_length_b     4.42236
_cell_length_c     5.61284
_cell_angle_alpha  69.36309
_cell_angle_beta   110.63691
_cell_angle_gamma  83.58036
_cell_volume       92.57925
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.06624 0.93376 0.17440 1.00000
  H2 H 0.93376 0.06624 0.82560 1.00000
  H3 H 0.38987 0.61013 0.82261 1.00000
  H4 H 0.92132 0.64172 0.78246 1.00000
  H5 H 0.61013 0.38987 0.17739 1.00000
  H6 H 0.07868 0.35828 0.21754 1.00000
  H7 H 0.64172 0.92132 0.21754 1.00000
  H8 H 0.35828 0.07868 0.78246 1.00000
  Ir1 Ir 0.25054 0.25054 0.00000 1.00000
  Ir2 Ir 0.74946 0.74946 0.00000 1.00000
Get direct link