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Dy8Al2Ir

Alexandria ALEX

Alex-ID: agm003532207 · Space group: C2/m (#12)

Basic Information

Formula
Dy8Al2Ir
Alex-ID
agm003532207
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.24
ų
Cell a
5.0124
Å
Cell b
6.5868
Å
Cell c
9.6277
Å
α angle
103.91
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Al2Ir
Dy
8.00 · 72.7%
Al
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.3147
eV/atom
Corrected total energy
-56.6438
eV
Raw total energy
-56.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Dy2Al Dy4AlIr Dy

Computed at

2022-03-13 15:21:28.982169

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: agm003532207).

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 agm003532207
data_agm003532207
_cell_length_a     5.01242
_cell_length_b     6.58680
_cell_length_c     9.62769
_cell_angle_alpha  103.91431
_cell_angle_beta   105.08863
_cell_angle_gamma  90.00000
_cell_volume       297.23620
_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 0.40887 0.55302 0.81774 1.00000
  Dy2 Dy 0.64943 0.97438 0.29886 1.00000
  Dy3 Dy 0.78735 0.69156 0.57470 1.00000
  Dy4 Dy 0.97734 0.21677 0.95467 1.00000
  Dy5 Dy 0.21265 0.30844 0.42530 1.00000
  Dy6 Dy 0.35057 0.02562 0.70114 1.00000
  Dy7 Dy 0.59113 0.44698 0.18226 1.00000
  Dy8 Dy 0.02266 0.78323 0.04533 1.00000
  Al1 Al 0.81410 0.25148 0.62819 1.00000
  Al2 Al 0.18590 0.74852 0.37181 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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