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HEAS Data Platform · Materials Science Database

Dy6AlZn5

Alexandria ALEX

Alex-ID: agm006104136 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6AlZn5
Alex-ID
agm006104136
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.60
ų
Cell a
5.0374
Å
Cell b
7.1941
Å
Cell c
7.9850
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6AlZn5
Zn
5.00 · 41.7%
Al
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-41.9453
eV
Raw total energy
-41.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8431
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Dy2AlZn DyZn

Computed at

2023-08-17 22:40:48.491470

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: agm006104136).

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 agm006104136
data_agm006104136
_cell_length_a     5.03735
_cell_length_b     7.19406
_cell_length_c     7.98501
_cell_angle_alpha  90.00000
_cell_angle_beta   71.61350
_cell_angle_gamma  89.99997
_cell_volume       274.59700
_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
  Zn1 Zn 0.66589 0.50000 0.66823 1.00000
  Zn2 Zn 0.33609 1.00000 0.32782 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66391 0.00000 0.67218 1.00000
  Zn5 Zn 0.33411 0.50000 0.33177 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83249 0.74962 0.33503 1.00000
  Dy2 Dy 0.83249 0.25038 0.33503 1.00000
  Dy3 Dy 0.50000 0.25268 1.00000 1.00000
  Dy4 Dy 0.50000 0.74732 0.00000 1.00000
  Dy5 Dy 0.16751 0.74962 0.66497 1.00000
  Dy6 Dy 0.16751 0.25038 0.66497 1.00000
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