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Sc6Ru5Au

Alexandria ALEX

Alex-ID: agm062979754 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6Ru5Au
Alex-ID
agm062979754
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.26
ų
Cell a
7.2193
Å
Cell b
7.2193
Å
Cell c
6.4862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ru5Au
Sc
6.00 · 50.0%
Ru
5.00 · 41.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.6297
eV/atom
Corrected total energy
-95.2016
eV
Raw total energy
-95.2016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sc4Ru3Au ScRu

Computed at

2025-01-25 03:11:48

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: agm062979754).

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 agm062979754
data_agm062979754
_cell_length_a     7.21934
_cell_length_b     7.21934
_cell_length_c     6.48621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03975
_cell_volume       203.25844
_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 0.67124 0.32876 0.24563 1.00000
  Sc2 Sc 0.67124 0.32876 0.75437 1.00000
  Sc3 Sc 0.00000 0.00000 0.76164 1.00000
  Sc4 Sc 0.00000 0.00000 0.23836 1.00000
  Sc5 Sc 0.32876 0.67124 0.24563 1.00000
  Sc6 Sc 0.32876 0.67124 0.75437 1.00000
  Ru1 Ru 0.83398 0.16602 0.00000 1.00000
  Ru2 Ru 0.16543 0.83457 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.83457 0.16543 0.50000 1.00000
  Ru5 Ru 0.16602 0.83398 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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