Navigation

HEAS Data Platform · Materials Science Database

Si2Ru3

Alexandria ALEX

Alex-ID: agm005410105 · Space group: R-3m (#166)

Basic Information

Formula
Si2Ru3
Alex-ID
agm005410105
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
67.13
ų
Cell a
9.9600
Å
Cell b
9.9600
Å
Cell c
9.9600
Å
α angle
16.21
°
β angle
16.21
°
γ angle
16.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Ru3
Si
2.00 · 40.0%
Ru
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2757
eV/atom
Formation energy
-0.2423
eV/atom
Corrected total energy
-39.8851
eV
Raw total energy
-39.8851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
4.9693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

SiRu Ru

Computed at

2023-03-17 21:13:02.629786

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: agm005410105).

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 agm005410105
data_agm005410105
_cell_length_a     9.96002
_cell_length_b     9.96002
_cell_length_c     9.96002
_cell_angle_alpha  16.21087
_cell_angle_beta   16.21087
_cell_angle_gamma  16.21087
_cell_volume       67.13451
_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 0.39837 0.39837 0.39837 1.00000
  Si2 Si 0.60163 0.60163 0.60163 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.79576 0.79576 0.79576 1.00000
  Ru3 Ru 0.20424 0.20424 0.20424 1.00000
Get direct link