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Dy2Si5Ir2Pd

Alexandria ALEX

Alex-ID: agm044795208 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Dy2Si5Ir2Pd
Alex-ID
agm044795208
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
338.90
ų
Cell a
8.1556
Å
Cell b
8.1556
Å
Cell c
8.1556
Å
α angle
137.40
°
β angle
104.52
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Si5Ir2Pd
Dy
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9349
eV/atom
Corrected total energy
-137.1735
eV
Raw total energy
-137.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.4944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Dy2Si5Ir2Pd

Computed at

2024-09-25 04:12:54.665897

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: agm044795208).

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 agm044795208
data_agm044795208
_cell_length_a     8.15557
_cell_length_b     8.15557
_cell_length_c     8.15557
_cell_angle_alpha  137.39585
_cell_angle_beta   104.51786
_cell_angle_gamma  90.76035
_cell_volume       338.90048
_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 0.89974 0.13011 0.76963 1.00000
  Dy2 Dy 0.36049 0.63011 0.73037 1.00000
  Dy3 Dy 0.10026 0.86989 0.23037 1.00000
  Dy4 Dy 0.63951 0.36989 0.26963 1.00000
  Si1 Si 0.23416 0.38911 0.84505 1.00000
  Si2 Si 0.54406 0.88911 0.65495 1.00000
  Si3 Si 0.76584 0.61089 0.15495 1.00000
  Si4 Si 0.45594 0.11089 0.34505 1.00000
  Si5 Si 0.00000 0.25000 0.25000 1.00000
  Si6 Si 0.00000 0.75000 0.75000 1.00000
  Si7 Si 0.72939 0.97939 0.25000 1.00000
  Si8 Si 0.27061 0.02061 0.75000 1.00000
  Si9 Si 0.27061 0.52061 0.25000 1.00000
  Si10 Si 0.72939 0.47939 0.75000 1.00000
  Ir1 Ir 0.97543 0.36220 0.61323 1.00000
  Ir2 Ir 0.74897 0.86220 0.88677 1.00000
  Ir3 Ir 0.02457 0.63780 0.38677 1.00000
  Ir4 Ir 0.25103 0.13780 0.11323 1.00000
  Pd1 Pd 0.50000 0.75000 0.25000 1.00000
  Pd2 Pd 0.50000 0.25000 0.75000 1.00000
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