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Dy2Al3Zn

Alexandria ALEX

Alex-ID: agm032502647 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Al3Zn
Alex-ID
agm032502647
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.69
ų
Cell a
5.4988
Å
Cell b
5.4988
Å
Cell c
5.4988
Å
α angle
60.80
°
β angle
60.80
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Al3Zn
Dy
2.00 · 33.3%
Al
3.00 · 50.0%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.4748
eV/atom
Corrected total energy
-24.5711
eV
Raw total energy
-24.5711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1666
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

DyAlZn DyAl2

Computed at

2025-04-15 03:53:59

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: agm032502647).

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 agm032502647
data_agm032502647
_cell_length_a     5.49878
_cell_length_b     5.49878
_cell_length_c     5.49878
_cell_angle_alpha  60.80132
_cell_angle_beta   60.80132
_cell_angle_gamma  60.80132
_cell_volume       119.69133
_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 0.37577 0.37577 0.37577 1.00000
  Dy2 Dy 0.62423 0.62423 0.62423 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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