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Si3Ru2

Alexandria ALEX

Alex-ID: agm005506032 · Space group: Fdd2 (#43)

Basic Information

Formula
Si3Ru2
Alex-ID
agm005506032
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
142.06
ų
Cell a
7.9679
Å
Cell b
6.4283
Å
Cell c
5.6904
Å
α angle
81.97
°
β angle
53.02
°
γ angle
45.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Ru2
Si
6.00 · 60.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2593
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-73.3958
eV
Raw total energy
-73.3958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1888
eV
DOS at Fermi level
4.0126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

Si3Ru2

Computed at

2023-03-20 13:00:12.405820

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: agm005506032).

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 agm005506032
data_agm005506032
_cell_length_a     7.96787
_cell_length_b     6.42830
_cell_length_c     5.69039
_cell_angle_alpha  81.97237
_cell_angle_beta   53.02254
_cell_angle_gamma  45.00509
_cell_volume       142.06043
_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
  Si1 Si 0.23205 0.17647 0.04075 1.00000
  Si2 Si 0.55073 0.04075 0.17647 1.00000
  Si3 Si 0.20925 0.69927 0.01795 1.00000
  Si4 Si 0.07353 0.01795 0.69927 1.00000
  Si5 Si 0.91651 0.58349 0.58349 1.00000
  Si6 Si 0.66651 0.33349 0.33349 1.00000
  Ru1 Ru 0.78156 0.05605 0.64324 1.00000
  Ru2 Ru 0.51915 0.64324 0.05605 1.00000
  Ru3 Ru 0.60676 0.73085 0.46844 1.00000
  Ru4 Ru 0.19395 0.46844 0.73085 1.00000
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