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H6IrPdAu2

Alexandria ALEX

Alex-ID: agm007449757 · Space group: R-3 (#148)

Basic Information

Formula
H6IrPdAu2
Alex-ID
agm007449757
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
91.78
ų
Cell a
4.6526
Å
Cell b
4.6535
Å
Cell c
5.6071
Å
α angle
65.64
°
β angle
65.46
°
γ angle
59.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6IrPdAu2
H
6.00 · 60.0%
Ir
1.00 · 10.0%
Pd
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
0.1272
eV/atom
Corrected total energy
-38.7747
eV
Raw total energy
-38.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

PdAu17 H4Pd H6Au Ir

Computed at

2024-10-22 00:59:22.736076

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: agm007449757).

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 agm007449757
data_agm007449757
_cell_length_a     4.65258
_cell_length_b     4.65350
_cell_length_c     5.60712
_cell_angle_alpha  65.64321
_cell_angle_beta   65.46486
_cell_angle_gamma  59.28339
_cell_volume       91.77629
_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 0.32469 0.14758 0.76341 1.00000
  H2 H 0.76256 0.33062 0.76207 1.00000
  H3 H 0.67531 0.85242 0.23659 1.00000
  H4 H 0.14273 0.76452 0.76180 1.00000
  H5 H 0.23744 0.66938 0.23793 1.00000
  H6 H 0.85727 0.23548 0.23820 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.74559 0.74685 0.76100 1.00000
  Au2 Au 0.25441 0.25315 0.23900 1.00000
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