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Dy5Al15Cu4Ni

Alexandria ALEX

Alex-ID: agm021286627 · Space group: I4mm (#107)

Basic Information

Formula
Dy5Al15Cu4Ni
Alex-ID
agm021286627
Elements
4
Sites
25
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
456.01
ų
Cell a
26.6799
Å
Cell b
26.6799
Å
Cell c
26.6799
Å
α angle
171.09
°
β angle
171.09
°
γ angle
12.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Al15Cu4Ni
Dy
5.00 · 20.0%
Al
15.00 · 60.0%
Cu
4.00 · 16.0%
Ni
1.00 · 4.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.4559
eV/atom
Corrected total energy
-113.0229
eV
Raw total energy
-113.0229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
7.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D15_10_spg107

Decomposition

DyAl3Cu DyAl3Cu2 Dy3Al7Cu2 Dy4(Al8Ni3)3

Computed at

2024-12-15 09:29:29.486290

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: agm021286627).

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 agm021286627
data_agm021286627
_cell_length_a     26.67987
_cell_length_b     26.67987
_cell_length_c     26.67987
_cell_angle_alpha  171.08565
_cell_angle_beta   171.08565
_cell_angle_gamma  12.61958
_cell_volume       456.00554
_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 0.99743 0.99743 0.00000 1.00000
  Dy2 Dy 0.59864 0.59864 0.00000 1.00000
  Dy3 Dy 0.19912 0.19912 0.00000 1.00000
  Dy4 Dy 0.79952 0.79952 0.00000 1.00000
  Dy5 Dy 0.39952 0.39952 0.00000 1.00000
  Al1 Al 0.04746 0.54746 0.50000 1.00000
  Al2 Al 0.64802 0.14802 0.50000 1.00000
  Al3 Al 0.24854 0.74854 0.50000 1.00000
  Al4 Al 0.84906 0.34906 0.50000 1.00000
  Al5 Al 0.44687 0.94687 0.50000 1.00000
  Al6 Al 0.54746 0.04746 0.50000 1.00000
  Al7 Al 0.14802 0.64802 0.50000 1.00000
  Al8 Al 0.74854 0.24854 0.50000 1.00000
  Al9 Al 0.34906 0.84906 0.50000 1.00000
  Al10 Al 0.94687 0.44687 0.50000 1.00000
  Al11 Al 0.07924 0.07924 0.00000 1.00000
  Al12 Al 0.67981 0.67981 0.00000 1.00000
  Al13 Al 0.28035 0.28035 0.00000 1.00000
  Al14 Al 0.88167 0.88167 0.00000 1.00000
  Al15 Al 0.47880 0.47880 0.00000 1.00000
  Cu1 Cu 0.52304 0.52304 0.00000 1.00000
  Cu2 Cu 0.12342 0.12342 0.00000 1.00000
  Cu3 Cu 0.72398 0.72398 0.00000 1.00000
  Cu4 Cu 0.32454 0.32454 0.00000 1.00000
  Ni1 Ni 0.92498 0.92498 0.00000 1.00000
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