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Dy(ZrAl2)2

Alexandria ALEX

Alex-ID: agm014771795 · Space group: Immm (#71)

Basic Information

Formula
Dy(ZrAl2)2
Alex-ID
agm014771795
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.82
ų
Cell a
9.8426
Å
Cell b
9.8426
Å
Cell c
3.4247
Å
α angle
80.00
°
β angle
100.00
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ZrAl2)2
Dy
1.00 · 14.3%
Zr
2.00 · 28.6%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.4585
eV/atom
Corrected total energy
-39.8917
eV
Raw total energy
-39.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_420_spg2

Decomposition

Zr6Al7 Zr4Al3 DyAl2

Computed at

2025-04-29 23:35:41

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: agm014771795).

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 agm014771795
data_agm014771795
_cell_length_a     9.84260
_cell_length_b     9.84260
_cell_length_c     3.42474
_cell_angle_alpha  79.99997
_cell_angle_beta   100.00003
_cell_angle_gamma  154.25184
_cell_volume       141.82469
_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 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.19856 0.80144 0.19827 1.00000
  Zr2 Zr 0.80144 0.19856 0.80173 1.00000
  Al1 Al 0.35247 0.64753 0.35247 1.00000
  Al2 Al 0.64753 0.35247 0.64753 1.00000
  Al3 Al 0.93002 0.06998 0.43032 1.00000
  Al4 Al 0.06998 0.93002 0.56968 1.00000
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