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DyAl2Zn3

Alexandria ALEX

Alex-ID: agm034803985 · Space group: Cmmm (#65)

Basic Information

Formula
DyAl2Zn3
Alex-ID
agm034803985
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.94
ų
Cell a
5.4093
Å
Cell b
5.4093
Å
Cell c
4.1741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl2Zn3
Dy
1.00 · 16.7%
Al
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-17.4813
eV
Raw total energy
-17.4813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Dy2Zn17 Al3Zn4 Dy(AlZn)2

Computed at

2024-09-13 13:55:02.408561

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: agm034803985).

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 agm034803985
data_agm034803985
_cell_length_a     5.40928
_cell_length_b     5.40928
_cell_length_c     4.17412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.88575
_cell_volume       106.94041
_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
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.16277 0.83723 0.00000 1.00000
  Zn2 Zn 0.83723 0.16277 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
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