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DySi7Ru3

Alexandria ALEX

Alex-ID: agm005989082 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
DySi7Ru3
Alex-ID
agm005989082
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
335.18
ų
Cell a
7.6277
Å
Cell b
7.6277
Å
Cell c
7.9778
Å
α angle
61.44
°
β angle
61.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySi7Ru3
Dy
2.00 · 9.1%
Si
14.00 · 63.6%
Ru
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.5454
eV/atom
Corrected total energy
-152.7834
eV
Raw total energy
-152.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

Dy3(Si3Ru)4 Dy2Si5Ru3 Si2Ru

Computed at

2023-08-12 20:57:29.344722

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: agm005989082).

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 agm005989082
data_agm005989082
_cell_length_a     7.62773
_cell_length_b     7.62773
_cell_length_c     7.97780
_cell_angle_alpha  61.44126
_cell_angle_beta   61.44126
_cell_angle_gamma  60.00000
_cell_volume       335.18456
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66917 0.06263 0.41472 1.00000
  Si2 Si 0.06263 0.85348 0.41472 1.00000
  Si3 Si 0.85348 0.66917 0.41472 1.00000
  Si4 Si 0.83083 0.64652 0.08528 1.00000
  Si5 Si 0.43737 0.83083 0.08528 1.00000
  Si6 Si 0.64652 0.43737 0.08528 1.00000
  Si7 Si 0.33083 0.93737 0.58528 1.00000
  Si8 Si 0.93737 0.14652 0.58528 1.00000
  Si9 Si 0.14652 0.33083 0.58528 1.00000
  Si10 Si 0.16917 0.35348 0.91472 1.00000
  Si11 Si 0.56263 0.16917 0.91472 1.00000
  Si12 Si 0.35348 0.56263 0.91472 1.00000
  Si13 Si 0.75000 0.75000 0.75000 1.00000
  Si14 Si 0.25000 0.25000 0.25000 1.00000
  Ru1 Ru 0.42205 0.07795 0.75000 1.00000
  Ru2 Ru 0.07795 0.75000 0.75000 1.00000
  Ru3 Ru 0.75000 0.42205 0.75000 1.00000
  Ru4 Ru 0.57795 0.92205 0.25000 1.00000
  Ru5 Ru 0.92205 0.25000 0.25000 1.00000
  Ru6 Ru 0.25000 0.57795 0.25000 1.00000
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