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Dy3(AlAg)4

Alexandria ALEX

Alex-ID: agm005696048 · Space group: Immm (#71)

Basic Information

Formula
Dy3(AlAg)4
Alex-ID
agm005696048
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
229.77
ų
Cell a
3.5429
Å
Cell b
4.6234
Å
Cell c
14.3263
Å
α angle
80.72
°
β angle
82.89
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(AlAg)4
Dy
3.00 · 27.3%
Al
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-44.1832
eV
Raw total energy
-44.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

DyAlAg Dy4Al7Ag5 DyAg2

Computed at

2023-07-01 23:29:29.196075

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: agm005696048).

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 agm005696048
data_agm005696048
_cell_length_a     3.54286
_cell_length_b     4.62340
_cell_length_c     14.32629
_cell_angle_alpha  80.72041
_cell_angle_beta   82.89248
_cell_angle_gamma  90.02158
_cell_volume       229.76530
_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 0.14334 0.64326 0.71403 1.00000
  Dy2 Dy 0.85668 0.35677 0.28597 1.00000
  Dy3 Dy 0.00001 0.00001 0.00001 1.00000
  Al1 Al 0.54751 0.54749 0.90555 1.00000
  Al2 Al 0.45251 0.45254 0.09446 1.00000
  Al3 Al 0.31164 0.81165 0.37594 1.00000
  Al4 Al 0.68838 0.18838 0.62405 1.00000
  Ag1 Ag 0.59424 0.09431 0.81239 1.00000
  Ag2 Ag 0.26160 0.26143 0.47690 1.00000
  Ag3 Ag 0.73843 0.73860 0.52309 1.00000
  Ag4 Ag 0.40579 0.90572 0.18762 1.00000
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