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DySi3Ru5

Alexandria ALEX

Alex-ID: agm005945708 · Space group: Cmcm (#63)

Basic Information

Formula
DySi3Ru5
Alex-ID
agm005945708
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.85
ų
Cell a
3.0072
Å
Cell b
6.7527
Å
Cell c
13.9339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySi3Ru5
Dy
2.00 · 11.1%
Si
6.00 · 33.3%
Ru
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
-0.4210
eV/atom
Corrected total energy
-142.0816
eV
Raw total energy
-142.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_357_spg63

Decomposition

SiRu Dy(SiRu)2 Ru

Computed at

2023-08-01 08:51:11.465471

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: agm005945708).

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 agm005945708
data_agm005945708
_cell_length_a     3.00718
_cell_length_b     6.75272
_cell_length_c     13.93393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.86558
_cell_volume       275.84843
_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 0.84557 0.69115 0.75000 1.00000
  Dy2 Dy 0.15443 0.30885 0.25000 1.00000
  Si1 Si 0.36787 0.73573 0.94711 1.00000
  Si2 Si 0.86016 0.72031 0.25000 1.00000
  Si3 Si 0.36787 0.73573 0.55289 1.00000
  Si4 Si 0.63213 0.26427 0.44711 1.00000
  Si5 Si 0.13984 0.27969 0.75000 1.00000
  Si6 Si 0.63213 0.26427 0.05289 1.00000
  Ru1 Ru 0.80670 0.61340 0.41874 1.00000
  Ru2 Ru 0.19330 0.38660 0.91874 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.00000 1.00000
  Ru5 Ru 0.47086 0.94172 0.15521 1.00000
  Ru6 Ru 0.52914 0.05828 0.84479 1.00000
  Ru7 Ru 0.52914 0.05828 0.65521 1.00000
  Ru8 Ru 0.80670 0.61340 0.08126 1.00000
  Ru9 Ru 0.19330 0.38660 0.58126 1.00000
  Ru10 Ru 0.47086 0.94172 0.34479 1.00000
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