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Dy3Si8Ru3

Alexandria ALEX

Alex-ID: agm005686072 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Si8Ru3
Alex-ID
agm005686072
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.83
ų
Cell a
4.1379
Å
Cell b
7.8001
Å
Cell c
8.4236
Å
α angle
62.87
°
β angle
75.78
°
γ angle
74.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Si8Ru3
Dy
3.00 · 21.4%
Si
8.00 · 57.1%
Ru
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.6674
eV/atom
Corrected total energy
-94.3661
eV
Raw total energy
-94.3661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Dy5(Si7Ru2)2 Dy10Si17 Dy2Si5Ru3

Computed at

2023-06-29 11:01:33.520848

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: agm005686072).

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 agm005686072
data_agm005686072
_cell_length_a     4.13792
_cell_length_b     7.80012
_cell_length_c     8.42364
_cell_angle_alpha  62.87015
_cell_angle_beta   75.78193
_cell_angle_gamma  74.61838
_cell_volume       230.82754
_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
  Dy1 Dy 0.29449 0.75581 0.65520 1.00000
  Dy2 Dy 0.70551 0.24419 0.34480 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11561 0.15127 0.61751 1.00000
  Si2 Si 0.88439 0.84873 0.38249 1.00000
  Si3 Si 0.85839 0.44204 0.84118 1.00000
  Si4 Si 0.14161 0.55796 0.15882 1.00000
  Si5 Si 0.51612 0.67089 0.29687 1.00000
  Si6 Si 0.48388 0.32911 0.70313 1.00000
  Si7 Si 0.36278 0.02391 0.25053 1.00000
  Si8 Si 0.63722 0.97609 0.74947 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.67442 0.65706 0.99411 1.00000
  Ru3 Ru 0.32558 0.34294 0.00589 1.00000
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