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Y6Rh2Au

Alexandria ALEX

Alex-ID: agm005800530 · Space group: Immm (#71)

Basic Information

Formula
Y6Rh2Au
Alex-ID
agm005800530
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
458.45
ų
Cell a
8.4261
Å
Cell b
8.4261
Å
Cell c
8.4261
Å
α angle
105.05
°
β angle
111.19
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Rh2Au
Y
12.00 · 66.7%
Rh
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.6145
eV/atom
Corrected total energy
-124.5774
eV
Raw total energy
-124.5774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.2569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Y7Rh3 Y5Rh3 Y2Au

Computed at

2023-07-10 15:28:32.919919

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: agm005800530).

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 agm005800530
data_agm005800530
_cell_length_a     8.42610
_cell_length_b     8.42610
_cell_length_c     8.42610
_cell_angle_alpha  105.04744
_cell_angle_beta   111.19010
_cell_angle_gamma  112.26666
_cell_volume       458.44730
_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 0.54108 0.71983 0.82125 1.00000
  Y2 Y 0.45892 0.28017 0.17875 1.00000
  Y3 Y 0.10142 0.28017 0.82125 1.00000
  Y4 Y 0.89858 0.71983 0.17875 1.00000
  Y5 Y 0.80771 0.75844 0.56616 1.00000
  Y6 Y 0.19229 0.24156 0.43384 1.00000
  Y7 Y 0.19229 0.75844 0.95073 1.00000
  Y8 Y 0.80771 0.24156 0.04927 1.00000
  Y9 Y 0.69374 0.36362 0.66988 1.00000
  Y10 Y 0.30626 0.63638 0.33012 1.00000
  Y11 Y 0.30626 0.97614 0.66988 1.00000
  Y12 Y 0.69374 0.02386 0.33012 1.00000
  Rh1 Rh 0.50000 0.36971 0.86971 1.00000
  Rh2 Rh 0.50000 0.63029 0.13029 1.00000
  Rh3 Rh 0.66524 0.00000 0.66524 1.00000
  Rh4 Rh 0.33476 1.00000 0.33476 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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