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Dy5Cd2IrRu2

Alexandria ALEX

Alex-ID: agm005133932 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Dy5Cd2IrRu2
Alex-ID
agm005133932
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
472.18
ų
Cell a
3.5110
Å
Cell b
11.5968
Å
Cell c
11.5968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Cd2IrRu2
Dy
10.00 · 50.0%
Cd
4.00 · 20.0%
Ir
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.3576
eV/atom
Corrected total energy
-111.7094
eV
Raw total energy
-111.7094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

DyCd3 Dy2CdRu Dy5Ir3 DyRu2

Computed at

2022-07-15 03:10:18.752269

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: agm005133932).

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 agm005133932
data_agm005133932
_cell_length_a     3.51104
_cell_length_b     11.59676
_cell_length_c     11.59676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.18213
_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 0.19491 0.06705 1.00000
  Dy2 Dy 0.50000 0.80509 0.93295 1.00000
  Dy3 Dy 0.50000 0.06705 0.80509 1.00000
  Dy4 Dy 0.50000 0.69491 0.43295 1.00000
  Dy5 Dy 0.50000 0.93295 0.19491 1.00000
  Dy6 Dy 0.50000 0.30509 0.56705 1.00000
  Dy7 Dy 0.50000 0.56705 0.69491 1.00000
  Dy8 Dy 0.50000 0.43295 0.30509 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.68058 0.18058 1.00000
  Cd2 Cd 0.00000 0.31942 0.81942 1.00000
  Cd3 Cd 0.00000 0.18058 0.31942 1.00000
  Cd4 Cd 0.00000 0.81942 0.68058 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.13308 0.63308 1.00000
  Ru2 Ru 0.00000 0.86692 0.36692 1.00000
  Ru3 Ru 0.00000 0.63308 0.86692 1.00000
  Ru4 Ru 0.00000 0.36692 0.13308 1.00000
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