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Dy2AlCu2

Alexandria ALEX

Alex-ID: agm002249682 · Space group: Immm (#71)

Basic Information

Formula
Dy2AlCu2
Alex-ID
agm002249682
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
100.43
ų
Cell a
4.1897
Å
Cell b
5.5579
Å
Cell c
5.5385
Å
α angle
120.06
°
β angle
112.19
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AlCu2
Al
1.00 · 20.0%
Cu
2.00 · 40.0%
Dy
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.3344
eV/atom
Corrected total energy
-22.9448
eV
Raw total energy
-22.9448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

DyAlCu DyCu

Computed at

2018-08-26 08:33:09

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: agm002249682).

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 agm002249682
data_agm002249682
_cell_length_a     4.18971
_cell_length_b     5.55790
_cell_length_c     5.53852
_cell_angle_alpha  120.05657
_cell_angle_beta   112.19267
_cell_angle_gamma  90.00938
_cell_volume       100.43186
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50058 0.73180 0.00040 1.00000
  Cu2 Cu 0.49942 0.26820 0.99960 1.00000
  Dy1 Dy 0.80014 0.30038 0.60043 1.00000
  Dy2 Dy 0.19986 0.69962 0.39957 1.00000
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