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YH7Ir2

Alexandria ALEX

Alex-ID: agm006196865 · Space group: Cm (#8)

Basic Information

Formula
YH7Ir2
Alex-ID
agm006196865
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.43
ų
Cell a
4.5797
Å
Cell b
5.6230
Å
Cell c
5.0888
Å
α angle
130.69
°
β angle
63.23
°
γ angle
114.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH7Ir2
H
7.00 · 70.0%
Ir
2.00 · 20.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-50.1495
eV
Raw total energy
-50.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5442
eV
DOS at Fermi level
0.7011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_875_spg8

Decomposition

YH6Ir Ir H2

Computed at

2024-02-01 14:59:48

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: agm006196865).

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 agm006196865
data_agm006196865
_cell_length_a     4.57972
_cell_length_b     5.62303
_cell_length_c     5.08881
_cell_angle_alpha  130.68704
_cell_angle_beta   63.22810
_cell_angle_gamma  114.11488
_cell_volume       87.43104
_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
  H1 H 0.21546 0.83781 0.43420 1.00000
  H2 H 0.49186 0.71835 0.76483 1.00000
  H3 H 0.46812 0.41244 0.96173 1.00000
  H4 H 0.96866 0.18513 0.19839 1.00000
  H5 H 0.67517 0.83496 0.43157 1.00000
  H6 H 0.50628 0.18450 0.19820 1.00000
  H7 H 0.94825 0.71696 0.76631 1.00000
  Ir1 Ir 0.32138 0.03130 0.87739 1.00000
  Ir2 Ir 0.59238 0.83173 0.13398 1.00000
  Y1 Y 0.04484 0.30420 0.70155 1.00000
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