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Sc6Cu2Ru

Alexandria ALEX

Alex-ID: agm005799345 · Space group: Immm (#71)

Basic Information

Formula
Sc6Cu2Ru
Alex-ID
agm005799345
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.26
ų
Cell a
7.7241
Å
Cell b
7.7241
Å
Cell c
7.7241
Å
α angle
110.84
°
β angle
110.59
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Cu2Ru
Sc
12.00 · 66.7%
Cu
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-115.7451
eV
Raw total energy
-115.7451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
17.8071
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sc6Cu5Ru Sc11Ru4 Sc8Cu2Ru

Computed at

2023-07-09 09:16:43.799258

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: agm005799345).

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 agm005799345
data_agm005799345
_cell_length_a     7.72411
_cell_length_b     7.72411
_cell_length_c     7.72411
_cell_angle_alpha  110.83748
_cell_angle_beta   110.58791
_cell_angle_gamma  107.01592
_cell_volume       354.26261
_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 0.56665 0.74363 0.82302 1.00000
  Sc2 Sc 0.43335 0.25637 0.17698 1.00000
  Sc3 Sc 0.07939 0.25637 0.82302 1.00000
  Sc4 Sc 0.92061 0.74363 0.17698 1.00000
  Sc5 Sc 0.80959 0.73989 0.54948 1.00000
  Sc6 Sc 0.19041 0.26011 0.45052 1.00000
  Sc7 Sc 0.19041 0.73989 0.93030 1.00000
  Sc8 Sc 0.80959 0.26011 0.06970 1.00000
  Sc9 Sc 0.72117 0.39313 0.67196 1.00000
  Sc10 Sc 0.27883 0.60687 0.32804 1.00000
  Sc11 Sc 0.27883 0.95079 0.67196 1.00000
  Sc12 Sc 0.72117 0.04921 0.32804 1.00000
  Cu1 Cu 0.50000 0.36832 0.86832 1.00000
  Cu2 Cu 0.50000 0.63168 0.13168 1.00000
  Cu3 Cu 0.64326 1.00000 0.64326 1.00000
  Cu4 Cu 0.35674 0.00000 0.35674 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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