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Al8(RhAu)3

Alexandria ALEX

Alex-ID: agm008348459 · Space group: Immm (#71)

Basic Information

Formula
Al8(RhAu)3
Alex-ID
agm008348459
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.05
ų
Cell a
9.0270
Å
Cell b
9.0270
Å
Cell c
9.0270
Å
α angle
161.32
°
β angle
94.76
°
γ angle
88.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8(RhAu)3
Al
8.00 · 57.1%
Rh
3.00 · 21.4%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2268
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-68.5038
eV
Raw total energy
-68.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
5.5023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_41_spg71

Decomposition

Al2Au AlRh AlAu

Computed at

2024-03-10 01:33:53.062756

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: agm008348459).

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 agm008348459
data_agm008348459
_cell_length_a     9.02700
_cell_length_b     9.02700
_cell_length_c     9.02700
_cell_angle_alpha  161.32223
_cell_angle_beta   94.76148
_cell_angle_gamma  88.26124
_cell_volume       232.05027
_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
  Al1 Al 0.97268 0.33308 0.63960 1.00000
  Al2 Al 0.02732 0.66692 0.36040 1.00000
  Al3 Al 0.69347 0.33308 0.36040 1.00000
  Al4 Al 0.30653 0.66692 0.63960 1.00000
  Al5 Al 0.73875 0.11569 0.62306 1.00000
  Al6 Al 0.26125 0.88431 0.37694 1.00000
  Al7 Al 0.49264 0.11569 0.37694 1.00000
  Al8 Al 0.50736 0.88431 0.62306 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.26886 0.26886 0.00000 1.00000
  Rh3 Rh 0.73114 0.73114 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.79506 0.00000 0.79506 1.00000
  Au3 Au 0.20494 0.00000 0.20494 1.00000
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