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ScCd4Ru

Alexandria ALEX

Alex-ID: agm005481826 · Space group: F-43m (#216)

Basic Information

Formula
ScCd4Ru
Alex-ID
agm005481826
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
119.10
ų
Cell a
5.5226
Å
Cell b
5.5226
Å
Cell c
5.5226
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCd4Ru
Sc
1.00 · 16.7%
Cd
4.00 · 66.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3124
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-18.5309
eV
Raw total energy
-18.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9886
Total magnetisation
0.2826
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc4CdRu3 ScRu2 Cd

Computed at

2023-03-21 20:50:13.320776

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: agm005481826).

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 agm005481826
data_agm005481826
_cell_length_a     5.52264
_cell_length_b     5.52264
_cell_length_c     5.52264
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       119.10386
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.87334 0.37555 0.37555 1.00000
  Cd2 Cd 0.37555 0.37555 0.87334 1.00000
  Cd3 Cd 0.37555 0.87334 0.37555 1.00000
  Cd4 Cd 0.37555 0.37555 0.37555 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
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