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In6RhAu2

Alexandria ALEX

Alex-ID: agm014584347 · Space group: Immm (#71)

Basic Information

Formula
In6RhAu2
Alex-ID
agm014584347
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.42
ų
Cell a
8.0014
Å
Cell b
8.0014
Å
Cell c
8.0014
Å
α angle
146.45
°
β angle
131.07
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6RhAu2
In
6.00 · 66.7%
Rh
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.2446
eV/atom
Corrected total energy
-32.7256
eV
Raw total energy
-32.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_809_spg71

Decomposition

In5Rh4 In3Rh In2Au

Computed at

2024-12-04 09:37:52

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: agm014584347).

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 agm014584347
data_agm014584347
_cell_length_a     8.00136
_cell_length_b     8.00136
_cell_length_c     8.00136
_cell_angle_alpha  146.45240
_cell_angle_beta   131.06726
_cell_angle_gamma  60.63500
_cell_volume       211.41645
_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
  In1 In 0.08274 0.33904 0.74370 1.00000
  In2 In 0.40466 0.66096 0.74370 1.00000
  In3 In 0.91726 0.66096 0.25630 1.00000
  In4 In 0.23381 0.00000 0.23381 1.00000
  In5 In 0.59534 0.33904 0.25630 1.00000
  In6 In 0.76619 0.00000 0.76619 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.33372 0.83372 0.50000 1.00000
  Au2 Au 0.66628 0.16628 0.50000 1.00000
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