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Sc5Ru

Alexandria ALEX

Alex-ID: agm005447455 · Space group: F-43m (#216)

Basic Information

Formula
Sc5Ru
Alex-ID
agm005447455
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
130.29
ų
Cell a
5.6904
Å
Cell b
5.6904
Å
Cell c
5.6904
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Ru
Sc
5.00 · 83.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6682
eV/atom
Formation energy
0.4117
eV/atom
Corrected total energy
-38.4632
eV
Raw total energy
-38.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9051
Total magnetisation
2.2108
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Sc44Ru7 Sc11Ru4

Computed at

2023-03-21 20:11:28.730280

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: agm005447455).

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 agm005447455
data_agm005447455
_cell_length_a     5.69040
_cell_length_b     5.69040
_cell_length_c     5.69040
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       130.29085
_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 0.62612 0.62612 0.12164 1.00000
  Sc2 Sc 0.25000 0.25000 0.25000 1.00000
  Sc3 Sc 0.62612 0.62612 0.62612 1.00000
  Sc4 Sc 0.12164 0.62612 0.62612 1.00000
  Sc5 Sc 0.62612 0.12164 0.62612 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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