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H4Ir4Au

Alexandria ALEX

Alex-ID: agm006512468 · Space group: C2/m (#12)

Basic Information

Formula
H4Ir4Au
Alex-ID
agm006512468
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.24
ų
Cell a
5.2242
Å
Cell b
5.2242
Å
Cell c
8.0682
Å
α angle
58.51
°
β angle
58.51
°
γ angle
30.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Ir4Au
H
4.00 · 44.4%
Ir
4.00 · 44.4%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
0.3067
eV/atom
Corrected total energy
-48.9196
eV
Raw total energy
-48.9196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_222_spg87

Decomposition

Au Ir H6Au

Computed at

2024-02-27 16:44:00.611698

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: agm006512468).

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 agm006512468
data_agm006512468
_cell_length_a     5.22424
_cell_length_b     5.22424
_cell_length_c     8.06821
_cell_angle_alpha  58.51305
_cell_angle_beta   58.51305
_cell_angle_gamma  30.97516
_cell_volume       95.24220
_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 0.69169 0.69169 0.66423 1.00000
  H2 H 0.30831 0.30831 0.33577 1.00000
  H3 H 0.84197 0.84197 0.95356 1.00000
  H4 H 0.15803 0.15803 0.04644 1.00000
  Ir1 Ir 0.77805 0.77805 0.20436 1.00000
  Ir2 Ir 0.22195 0.22195 0.79564 1.00000
  Ir3 Ir 0.52281 0.52281 0.17907 1.00000
  Ir4 Ir 0.47719 0.47719 0.82093 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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