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IrRhAu

Alexandria ALEX

Alex-ID: agm005667693 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
IrRhAu
Alex-ID
agm005667693
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.87
ų
Cell a
3.5895
Å
Cell b
2.7743
Å
Cell c
9.8246
Å
α angle
98.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRhAu
Ir
2.00 · 33.3%
Rh
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2627
eV/atom
Formation energy
0.2438
eV/atom
Corrected total energy
-37.5170
eV
Raw total energy
-37.5170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.3994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_690_spg63

Decomposition

Ir3Rh4 Ir4Rh3 Au

Computed at

2023-06-18 08:46:48.248483

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: agm005667693).

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 agm005667693
data_agm005667693
_cell_length_a     3.58947
_cell_length_b     2.77429
_cell_length_c     9.82461
_cell_angle_alpha  98.04015
_cell_angle_beta   89.99695
_cell_angle_gamma  90.00028
_cell_volume       96.87406
_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
  Ir1 Ir 0.26814 0.97715 0.98189 1.00000
  Ir2 Ir 0.76798 0.07436 0.16892 1.00000
  Rh1 Rh 0.76823 0.40985 0.84559 1.00000
  Rh2 Rh 0.26796 0.64166 0.30518 1.00000
  Au1 Au 0.26811 0.82215 0.66841 1.00000
  Au2 Au 0.76799 0.22936 0.48246 1.00000
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