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Sc3Si4Ru3

Alexandria ALEX

Alex-ID: agm008422326 · Space group: I-43d (#220)

Basic Information

Formula
Sc3Si4Ru3
Alex-ID
agm008422326
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
355.16
ų
Cell a
7.7271
Å
Cell b
7.7271
Å
Cell c
7.7271
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Si4Ru3
Sc
6.00 · 30.0%
Si
8.00 · 40.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3810
eV/atom
Formation energy
-0.4953
eV/atom
Corrected total energy
-146.9352
eV
Raw total energy
-146.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Sc2Si5Ru3 Sc3Si3Ru ScSiRu

Computed at

2024-05-10 14:54:12.441255

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: agm008422326).

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 agm008422326
data_agm008422326
_cell_length_a     7.72711
_cell_length_b     7.72711
_cell_length_c     7.72711
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       355.16453
_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 0.87500 0.12500 0.75000 1.00000
  Sc2 Sc 0.62500 0.37500 0.25000 1.00000
  Sc3 Sc 0.25000 0.62500 0.37500 1.00000
  Sc4 Sc 0.75000 0.87500 0.12500 1.00000
  Sc5 Sc 0.12500 0.75000 0.87500 1.00000
  Sc6 Sc 0.37500 0.25000 0.62500 1.00000
  Si1 Si 0.36989 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.36989 1.00000
  Si3 Si 0.13011 0.13011 0.13011 1.00000
  Si4 Si 0.86989 0.50000 0.00000 1.00000
  Si5 Si 0.00000 0.36989 0.50000 1.00000
  Si6 Si 0.50000 0.00000 0.86989 1.00000
  Si7 Si 0.00000 0.86989 0.50000 1.00000
  Si8 Si 0.63011 0.63011 0.63011 1.00000
  Ru1 Ru 0.37500 0.62500 0.75000 1.00000
  Ru2 Ru 0.12500 0.87500 0.25000 1.00000
  Ru3 Ru 0.25000 0.12500 0.87500 1.00000
  Ru4 Ru 0.75000 0.37500 0.62500 1.00000
  Ru5 Ru 0.62500 0.75000 0.37500 1.00000
  Ru6 Ru 0.87500 0.25000 0.12500 1.00000
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