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YH8Ir2Au

Alexandria ALEX

Alex-ID: agm004875678 · Space group: C2/m (#12)

Basic Information

Formula
YH8Ir2Au
Alex-ID
agm004875678
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.79
ų
Cell a
4.1872
Å
Cell b
4.8855
Å
Cell c
6.5534
Å
α angle
62.02
°
β angle
71.37
°
γ angle
64.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH8Ir2Au
Y
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-55.4162
eV
Raw total energy
-55.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3035
eV
DOS at Fermi level
1.2722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

H6Au YH6Ir Au Ir

Computed at

2023-01-01 22:27:07.510962

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: agm004875678).

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 agm004875678
data_agm004875678
_cell_length_a     4.18721
_cell_length_b     4.88548
_cell_length_c     6.55345
_cell_angle_alpha  62.02088
_cell_angle_beta   71.36933
_cell_angle_gamma  64.62525
_cell_volume       105.78509
_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 0.91440 0.54222 0.62898 1.00000
  H2 H 0.71550 0.44775 0.12126 1.00000
  H3 H 0.08560 0.45778 0.37102 1.00000
  H4 H 0.28450 0.55225 0.87874 1.00000
  H5 H 0.57098 0.03468 0.33902 1.00000
  H6 H 0.42902 0.96532 0.66098 1.00000
  H7 H 0.05532 0.03468 0.33902 1.00000
  H8 H 0.94468 0.96532 0.66098 1.00000
  Ir1 Ir 0.26866 0.29232 0.17037 1.00000
  Ir2 Ir 0.73134 0.70768 0.82963 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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