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Dy(Al3Ag2)2

Alexandria ALEX

Alex-ID: agm003662039 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Al3Ag2)2
Alex-ID
agm003662039
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
218.27
ų
Cell a
6.8045
Å
Cell b
6.8045
Å
Cell c
6.8045
Å
α angle
87.78
°
β angle
121.29
°
γ angle
121.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Al3Ag2)2
Dy
1.00 · 9.1%
Al
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.0251
eV/atom
Corrected total energy
-38.7585
eV
Raw total energy
-38.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

AlAg Dy4Al12Ag DyAl5Ag7

Computed at

2022-04-08 10:07:46.016495

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: agm003662039).

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 agm003662039
data_agm003662039
_cell_length_a     6.80453
_cell_length_b     6.80453
_cell_length_c     6.80453
_cell_angle_alpha  87.78405
_cell_angle_beta   121.28752
_cell_angle_gamma  121.28752
_cell_volume       218.26891
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 1.00000 0.89303 0.47043 1.00000
  Al2 Al 1.00000 0.47043 0.89303 1.00000
  Al3 Al 0.57739 0.10697 0.10697 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.42261 0.52957 0.52957 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 1.00000 0.23752 0.57119 1.00000
  Ag2 Ag 0.66633 0.42881 0.42881 1.00000
  Ag3 Ag 1.00000 0.57119 0.23752 1.00000
  Ag4 Ag 0.33367 0.76248 0.76248 1.00000
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