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H6IrRuAu2

Alexandria ALEX

Alex-ID: agm007449773 · Space group: C2/m (#12)

Basic Information

Formula
H6IrRuAu2
Alex-ID
agm007449773
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.94
ų
Cell a
4.9454
Å
Cell b
4.9454
Å
Cell c
4.7203
Å
α angle
63.27
°
β angle
63.27
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6IrRuAu2
H
6.00 · 60.0%
Ir
1.00 · 10.0%
Ru
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3101
eV/atom
Formation energy
0.2793
eV/atom
Corrected total energy
-41.3373
eV
Raw total energy
-41.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

IrRu Au H6Au

Computed at

2024-10-14 13:12:16.277609

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: agm007449773).

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 agm007449773
data_agm007449773
_cell_length_a     4.94537
_cell_length_b     4.94537
_cell_length_c     4.72026
_cell_angle_alpha  63.26896
_cell_angle_beta   63.26896
_cell_angle_gamma  60.72923
_cell_volume       85.93555
_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 0.34657 0.76863 0.65580 1.00000
  H2 H 0.74953 0.74953 0.78757 1.00000
  H3 H 0.65343 0.23137 0.34420 1.00000
  H4 H 0.76863 0.34657 0.65580 1.00000
  H5 H 0.25047 0.25047 0.21243 1.00000
  H6 H 0.23137 0.65343 0.34420 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.22693 0.22693 0.79845 1.00000
  Au2 Au 0.77307 0.77307 0.20155 1.00000
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