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Dy2CoSi2Ru

Alexandria ALEX

Alex-ID: agm047709069 · Space group: Ibam (#72)

Basic Information

Formula
Dy2CoSi2Ru
Alex-ID
agm047709069
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
220.02
ų
Cell a
7.7703
Å
Cell b
7.7703
Å
Cell c
7.7703
Å
α angle
136.66
°
β angle
136.20
°
γ angle
63.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CoSi2Ru
Dy
4.00 · 33.3%
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.7851
eV/atom
Corrected total energy
-82.3273
eV
Raw total energy
-82.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.7091
Total magnetisation
0.2487
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Dy2CoSi2Ru

Computed at

2025-02-06 14:02:44

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: agm047709069).

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 agm047709069
data_agm047709069
_cell_length_a     7.77031
_cell_length_b     7.77031
_cell_length_c     7.77031
_cell_angle_alpha  136.65689
_cell_angle_beta   136.19934
_cell_angle_gamma  63.31990
_cell_volume       220.01823
_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 0.66095 0.91577 0.25481 1.00000
  Dy2 Dy 0.33905 0.08423 0.74519 1.00000
  Dy3 Dy 0.83905 0.59386 0.75481 1.00000
  Dy4 Dy 0.16095 0.40614 0.24519 1.00000
  Co1 Co 0.75000 0.00000 0.75000 1.00000
  Co2 Co 0.25000 0.00000 0.25000 1.00000
  Si1 Si 0.59458 0.33570 0.74111 1.00000
  Si2 Si 0.09458 0.85347 0.75889 1.00000
  Si3 Si 0.90542 0.14653 0.24111 1.00000
  Si4 Si 0.40542 0.66430 0.25889 1.00000
  Ru1 Ru 0.75000 0.50000 0.25000 1.00000
  Ru2 Ru 0.25000 0.50000 0.75000 1.00000
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