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Sc6Ru3Rh2Au

Alexandria ALEX

Alex-ID: agm035075321 · Space group: P2/m (#10)

Basic Information

Formula
Sc6Ru3Rh2Au
Alex-ID
agm035075321
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
205.25
ų
Cell a
7.2482
Å
Cell b
3.2308
Å
Cell c
9.2053
Å
α angle
90.00
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ru3Rh2Au
Sc
6.00 · 50.0%
Ru
3.00 · 25.0%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.8057
eV/atom
Corrected total energy
-93.4649
eV
Raw total energy
-93.4649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

Sc3RuRh2 Sc3Ru2Au

Computed at

2025-01-25 03:15:40

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: agm035075321).

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 agm035075321
data_agm035075321
_cell_length_a     7.24821
_cell_length_b     3.23078
_cell_length_c     9.20533
_cell_angle_alpha  90.00000
_cell_angle_beta   107.79889
_cell_angle_gamma  90.00000
_cell_volume       205.24638
_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
  Sc1 Sc 0.64971 0.00000 0.91275 1.00000
  Sc2 Sc 0.33149 0.00000 0.58470 1.00000
  Sc3 Sc 0.35029 0.00000 0.08725 1.00000
  Sc4 Sc 0.99708 0.00000 0.26154 1.00000
  Sc5 Sc 0.00292 0.00000 0.73846 1.00000
  Sc6 Sc 0.66851 0.00000 0.41530 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.66884 0.50000 0.16637 1.00000
  Ru3 Ru 0.33116 0.50000 0.83363 1.00000
  Rh1 Rh 0.66546 0.50000 0.66538 1.00000
  Rh2 Rh 0.33454 0.50000 0.33462 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
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