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Y2CrSi5Ru2

Alexandria ALEX

Alex-ID: agm040602808 · Space group: Ibam (#72)

Basic Information

Formula
Y2CrSi5Ru2
Alex-ID
agm040602808
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
323.69
ų
Cell a
8.2836
Å
Cell b
8.2836
Å
Cell c
5.4314
Å
α angle
70.88
°
β angle
109.12
°
γ angle
84.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CrSi5Ru2
Y
4.00 · 20.0%
Cr
2.00 · 10.0%
Si
10.00 · 50.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.7552
eV/atom
Corrected total energy
-151.5362
eV
Raw total energy
-151.5362
eV

Electronic Structure

Indirect band gap
0.0350
eV
Direct band gap
0.1256
eV
DOS at Fermi level
6.8420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Y2Si5Ru3 YSi Cr3Si CrSi2

Computed at

2025-03-13 00:42:36

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: agm040602808).

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 agm040602808
data_agm040602808
_cell_length_a     8.28359
_cell_length_b     8.28359
_cell_length_c     5.43140
_cell_angle_alpha  70.87610
_cell_angle_beta   109.12390
_cell_angle_gamma  84.32180
_cell_volume       323.68662
_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 0.40098 0.86730 0.26689 1.00000
  Y2 Y 0.86730 0.40098 0.23311 1.00000
  Y3 Y 0.59902 0.13270 0.73311 1.00000
  Y4 Y 0.13270 0.59902 0.76689 1.00000
  Cr1 Cr 0.00020 0.00020 0.25000 1.00000
  Cr2 Cr 0.99980 0.99980 0.75000 1.00000
  Si1 Si 0.73216 0.07396 0.32892 1.00000
  Si2 Si 0.07396 0.73216 0.17108 1.00000
  Si3 Si 0.26784 0.92604 0.67108 1.00000
  Si4 Si 0.92604 0.26784 0.82892 1.00000
  Si5 Si 0.50001 0.50001 0.25000 1.00000
  Si6 Si 0.49999 0.49999 0.75000 1.00000
  Si7 Si 0.20538 0.20538 0.25000 1.00000
  Si8 Si 0.79462 0.79462 0.75000 1.00000
  Si9 Si 0.79460 0.79460 0.25000 1.00000
  Si10 Si 0.20540 0.20540 0.75000 1.00000
  Ru1 Ru 0.44430 0.26242 0.09082 1.00000
  Ru2 Ru 0.26242 0.44430 0.40918 1.00000
  Ru3 Ru 0.55570 0.73758 0.90918 1.00000
  Ru4 Ru 0.73758 0.55570 0.59082 1.00000
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