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RhAu

Alexandria ALEX

Alex-ID: agm005456130 · Space group: Cm (#8)

Basic Information

Formula
RhAu
Alex-ID
agm005456130
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.39
ų
Cell a
5.5774
Å
Cell b
5.5774
Å
Cell c
6.6408
Å
α angle
74.61
°
β angle
74.61
°
γ angle
29.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhAu
Rh
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
0.2054
eV/atom
Corrected total energy
-30.6539
eV
Raw total energy
-30.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.9499
Total magnetisation
1.8210
μB

Additional Information

Prototype ID

AB_1540_spg8

Decomposition

Au Rh

Computed at

2023-03-21 18:51:27.015033

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: agm005456130).

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 agm005456130
data_agm005456130
_cell_length_a     5.57743
_cell_length_b     5.57743
_cell_length_c     6.64079
_cell_angle_alpha  74.60619
_cell_angle_beta   74.60619
_cell_angle_gamma  29.35715
_cell_volume       97.38856
_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 0.33652 0.33652 0.34134 1.00000
  Rh2 Rh 0.93258 0.93258 0.60790 1.00000
  Rh3 Rh 0.28773 0.28773 0.93484 1.00000
  Au1 Au 0.99582 0.99582 0.00484 1.00000
  Au2 Au 0.61786 0.61786 0.27468 1.00000
  Au3 Au 0.66283 0.66283 0.66974 1.00000
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