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SiRu

Alexandria ALEX

Alex-ID: agm002188071 · Space group: P2_1/c (#14)

Basic Information

Formula
SiRu
Alex-ID
agm002188071
Elements
2
Sites
8
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
105.53
ų
Cell a
4.6731
Å
Cell b
4.6176
Å
Cell c
5.3754
Å
α angle
114.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiRu
Ru
4.00 · 50.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.5866
eV/atom
Corrected total energy
-63.4886
eV
Raw total energy
-63.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
4.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_97_spg63

Decomposition

SiRu

Computed at

2018-05-31 23:37:46

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: agm002188071).

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 agm002188071
data_agm002188071
_cell_length_a     4.67311
_cell_length_b     4.61758
_cell_length_c     5.37544
_cell_angle_alpha  114.52283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.53065
_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
  Ru1 Ru 0.64803 0.30222 0.61096 1.00000
  Ru2 Ru 0.14803 0.19778 0.88904 1.00000
  Ru3 Ru 0.35197 0.69778 0.38904 1.00000
  Ru4 Ru 0.85197 0.80222 0.11096 1.00000
  Si1 Si 0.65144 0.26290 0.06424 1.00000
  Si2 Si 0.15144 0.23710 0.43576 1.00000
  Si3 Si 0.34856 0.73710 0.93576 1.00000
  Si4 Si 0.84856 0.76290 0.56424 1.00000
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