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Sc3Cu2Ru

Alexandria ALEX

Alex-ID: agm005708076 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Cu2Ru
Alex-ID
agm005708076
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.13
ų
Cell a
4.5953
Å
Cell b
7.2461
Å
Cell c
6.4957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cu2Ru
Sc
6.00 · 50.0%
Cu
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-77.8108
eV
Raw total energy
-77.8108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.4203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Sc3Cu2Ru

Computed at

2023-08-24 18:51:24.718592

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: agm005708076).

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 agm005708076
data_agm005708076
_cell_length_a     4.59526
_cell_length_b     7.24609
_cell_length_c     6.49575
_cell_angle_alpha  90.00022
_cell_angle_beta   90.00070
_cell_angle_gamma  71.51323
_cell_volume       205.13188
_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 0.83107 0.33797 0.75746 1.00000
  Sc2 Sc 0.49996 1.00000 0.24444 1.00000
  Sc3 Sc 0.16893 0.66203 0.24254 1.00000
  Sc4 Sc 0.83097 0.33797 0.24254 1.00000
  Sc5 Sc 0.16903 0.66203 0.75746 1.00000
  Sc6 Sc 0.50004 0.00000 0.75556 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.33406 0.33189 0.50000 1.00000
  Cu4 Cu 0.66594 0.66811 0.50000 1.00000
  Ru1 Ru 0.33494 0.33012 1.00000 1.00000
  Ru2 Ru 0.66506 0.66988 0.00000 1.00000
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