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Dy3Al3Ir2

Alexandria ALEX

Alex-ID: agm009044444 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3Al3Ir2
Alex-ID
agm009044444
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.26
ų
Cell a
5.6239
Å
Cell b
5.6239
Å
Cell c
15.3483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Al3Ir2
Dy
6.00 · 37.5%
Al
6.00 · 37.5%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.7771
eV/atom
Corrected total energy
-97.9740
eV
Raw total energy
-97.9740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
10.0471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

Dy2Al3Ir DyAlIr Dy7Ir3

Computed at

2024-05-10 22:38:22.896952

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: agm009044444).

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 agm009044444
data_agm009044444
_cell_length_a     5.62389
_cell_length_b     5.62389
_cell_length_c     15.34828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.99179
_cell_volume       337.26277
_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 0.06324 0.93676 0.89003 1.00000
  Dy2 Dy 0.93676 0.06324 0.39003 1.00000
  Dy3 Dy 0.06324 0.93676 0.60997 1.00000
  Dy4 Dy 0.93676 0.06324 0.10997 1.00000
  Dy5 Dy 0.34496 0.65504 0.75000 1.00000
  Dy6 Dy 0.65504 0.34496 0.25000 1.00000
  Al1 Al 0.34632 0.65368 0.96783 1.00000
  Al2 Al 0.65368 0.34632 0.46783 1.00000
  Al3 Al 0.34632 0.65368 0.53217 1.00000
  Al4 Al 0.65368 0.34632 0.03217 1.00000
  Al5 Al 0.64080 0.35920 0.75000 1.00000
  Al6 Al 0.35920 0.64080 0.25000 1.00000
  Ir1 Ir 0.21830 0.78170 0.38775 1.00000
  Ir2 Ir 0.78170 0.21830 0.88775 1.00000
  Ir3 Ir 0.21830 0.78170 0.11225 1.00000
  Ir4 Ir 0.78170 0.21830 0.61225 1.00000
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