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Dy8OsPd4Ru3

Alexandria ALEX

Alex-ID: agm044503366 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy8OsPd4Ru3
Alex-ID
agm044503366
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
329.56
ų
Cell a
6.8848
Å
Cell b
6.8848
Å
Cell c
6.9527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8OsPd4Ru3
Dy
8.00 · 50.0%
Os
1.00 · 6.3%
Pd
4.00 · 25.0%
Ru
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.6532
eV/atom
Corrected total energy
-107.1093
eV
Raw total energy
-107.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.6659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Dy2PdRu Dy5Ru2 DyOs2 DyPd

Computed at

2024-10-02 02:02:27.635370

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: agm044503366).

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 agm044503366
data_agm044503366
_cell_length_a     6.88477
_cell_length_b     6.88477
_cell_length_c     6.95273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.55986
_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 0.25064 0.74936 0.73958 1.00000
  Dy2 Dy 0.74936 0.74936 0.73958 1.00000
  Dy3 Dy 0.25064 0.74936 0.26042 1.00000
  Dy4 Dy 0.25064 0.25064 0.73958 1.00000
  Dy5 Dy 0.74936 0.74936 0.26042 1.00000
  Dy6 Dy 0.74936 0.25064 0.73958 1.00000
  Dy7 Dy 0.25064 0.25064 0.26042 1.00000
  Dy8 Dy 0.74936 0.25064 0.26042 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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