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Dy2Si4Ru5

Alexandria ALEX

Alex-ID: agm005666114 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Si4Ru5
Alex-ID
agm005666114
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
185.86
ų
Cell a
5.8080
Å
Cell b
5.7510
Å
Cell c
7.0704
Å
α angle
78.03
°
β angle
65.75
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Si4Ru5
Dy
2.00 · 18.2%
Si
4.00 · 36.4%
Ru
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.7411
eV/atom
Corrected total energy
-85.4309
eV
Raw total energy
-85.4309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
4.4267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Dy(SiRu)2 Ru

Computed at

2023-06-22 14:10:05.012870

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: agm005666114).

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 agm005666114
data_agm005666114
_cell_length_a     5.80801
_cell_length_b     5.75099
_cell_length_c     7.07039
_cell_angle_alpha  78.02998
_cell_angle_beta   65.74945
_cell_angle_gamma  59.67147
_cell_volume       185.85590
_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 0.87060 0.00000 0.25881 1.00000
  Dy2 Dy 0.12940 1.00000 0.74119 1.00000
  Si1 Si 0.48784 0.29524 0.72909 1.00000
  Si2 Si 0.51216 0.70476 0.27091 1.00000
  Si3 Si 0.21692 0.29524 0.27091 1.00000
  Si4 Si 0.78308 0.70476 0.72909 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.25000 0.50000 0.50000 1.00000
  Ru5 Ru 0.75000 0.50000 0.50000 1.00000
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