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Dy2AlAg3

Alexandria ALEX

Alex-ID: agm020522995 · Space group: Pmm2 (#25)

Basic Information

Formula
Dy2AlAg3
Alex-ID
agm020522995
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
130.82
ų
Cell a
3.3710
Å
Cell b
4.6819
Å
Cell c
8.2889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AlAg3
Dy
2.00 · 33.3%
Al
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-23.4477
eV
Raw total energy
-23.4477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
3.9684
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

DyAlAg DyAg2

Computed at

2025-04-13 14:58:31

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: agm020522995).

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 agm020522995
data_agm020522995
_cell_length_a     3.37103
_cell_length_b     4.68189
_cell_length_c     8.28890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.82205
_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 0.00000 0.99414 1.00000
  Dy2 Dy 0.50000 0.50000 0.50684 1.00000
  Al1 Al 0.00000 0.00000 0.32893 1.00000
  Ag1 Ag 0.00000 0.50000 0.83889 1.00000
  Ag2 Ag 0.00000 0.50000 0.17749 1.00000
  Ag3 Ag 0.00000 0.00000 0.65370 1.00000
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