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Dy2AlSi2Ir5

Alexandria ALEX

Alex-ID: agm005133447 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Dy2AlSi2Ir5
Alex-ID
agm005133447
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
327.36
ų
Cell a
3.5061
Å
Cell b
9.6627
Å
Cell c
9.6627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AlSi2Ir5
Dy
4.00 · 20.0%
Al
2.00 · 10.0%
Si
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.8927
eV/atom
Corrected total energy
-154.0618
eV
Raw total energy
-154.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

DyIr2 AlIr Dy(SiIr)2

Computed at

2022-07-14 12:14:55.703716

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: agm005133447).

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 agm005133447
data_agm005133447
_cell_length_a     3.50612
_cell_length_b     9.66275
_cell_length_c     9.66275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.36194
_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 0.00000 0.67487 0.17487 1.00000
  Dy2 Dy 0.00000 0.32513 0.82513 1.00000
  Dy3 Dy 0.00000 0.17487 0.32513 1.00000
  Dy4 Dy 0.00000 0.82513 0.67487 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.12468 0.62468 1.00000
  Si2 Si 0.00000 0.87532 0.37532 1.00000
  Si3 Si 0.00000 0.62468 0.87532 1.00000
  Si4 Si 0.00000 0.37532 0.12468 1.00000
  Ir1 Ir 0.50000 0.20952 0.06664 1.00000
  Ir2 Ir 0.50000 0.79048 0.93336 1.00000
  Ir3 Ir 0.50000 0.06664 0.79048 1.00000
  Ir4 Ir 0.50000 0.70952 0.43336 1.00000
  Ir5 Ir 0.50000 0.93336 0.20952 1.00000
  Ir6 Ir 0.50000 0.29048 0.56664 1.00000
  Ir7 Ir 0.50000 0.56664 0.70952 1.00000
  Ir8 Ir 0.50000 0.43336 0.29048 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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