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Rh3Au

Alexandria ALEX

Alex-ID: agm005495698 · Space group: Pmmn (#59)

Basic Information

Formula
Rh3Au
Alex-ID
agm005495698
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
121.54
ų
Cell a
4.5653
Å
Cell b
4.7804
Å
Cell c
5.5690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh3Au
Rh
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
0.2079
eV/atom
Corrected total energy
-48.9998
eV
Raw total energy
-48.9998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.9228
Total magnetisation
1.1191
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Au Rh

Computed at

2023-03-19 03:27:38.007107

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: agm005495698).

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 agm005495698
data_agm005495698
_cell_length_a     4.56526
_cell_length_b     4.78041
_cell_length_c     5.56902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.53738
_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
  Rh1 Rh 0.50000 0.67332 0.00000 1.00000
  Rh2 Rh 0.00000 0.83944 0.25498 1.00000
  Rh3 Rh 0.50000 0.16056 0.24502 1.00000
  Rh4 Rh 0.00000 0.32668 0.50000 1.00000
  Rh5 Rh 0.00000 0.83944 0.74502 1.00000
  Rh6 Rh 0.50000 0.16056 0.75498 1.00000
  Au1 Au 0.00000 0.33763 0.00000 1.00000
  Au2 Au 0.50000 0.66237 0.50000 1.00000
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