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Y3Si2Ru7

Alexandria ALEX

Alex-ID: agm024368704 · Space group: R-3m (#166)

Basic Information

Formula
Y3Si2Ru7
Alex-ID
agm024368704
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.94
ų
Cell a
8.5488
Å
Cell b
8.5488
Å
Cell c
8.5488
Å
α angle
37.22
°
β angle
37.22
°
γ angle
37.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Si2Ru7
Y
3.00 · 25.0%
Si
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.4755
eV/atom
Corrected total energy
-100.8716
eV
Raw total energy
-100.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2962
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Y(SiRu)2 Ru YRu2

Computed at

2025-05-17 12:46:52

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: agm024368704).

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 agm024368704
data_agm024368704
_cell_length_a     8.54876
_cell_length_b     8.54876
_cell_length_c     8.54876
_cell_angle_alpha  37.22464
_cell_angle_beta   37.22464
_cell_angle_gamma  37.22464
_cell_volume       204.94014
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.14118 0.14118 0.14118 1.00000
  Y3 Y 0.85882 0.85882 0.85882 1.00000
  Si1 Si 0.33518 0.33518 0.33518 1.00000
  Si2 Si 0.66482 0.66482 0.66482 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07461 0.58092 0.58092 1.00000
  Ru3 Ru 0.58092 0.58092 0.07461 1.00000
  Ru4 Ru 0.58092 0.07461 0.58092 1.00000
  Ru5 Ru 0.92539 0.41908 0.41908 1.00000
  Ru6 Ru 0.41908 0.92539 0.41908 1.00000
  Ru7 Ru 0.41908 0.41908 0.92539 1.00000
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