Navigation

HEAS Data Platform · Materials Science Database

DyAl3CuAg

Alexandria ALEX

Alex-ID: agm005044720 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
DyAl3CuAg
Alex-ID
agm005044720
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
224.82
ų
Cell a
5.9814
Å
Cell b
5.9973
Å
Cell c
6.9478
Å
α angle
115.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAl3CuAg
Dy
2.00 · 16.7%
Al
6.00 · 50.0%
Cu
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-47.5160
eV
Raw total energy
-47.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
5.4338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Dy(AlAg2)4 Dy2(AlCu)5 Dy3Al7Ag2 Dy(AlCu)6

Computed at

2022-07-05 10:11:51.331355

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: agm005044720).

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 agm005044720
data_agm005044720
_cell_length_a     5.98137
_cell_length_b     5.99734
_cell_length_c     6.94777
_cell_angle_alpha  115.56926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.82367
_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 0.75000 0.29320 0.58640 1.00000
  Dy2 Dy 0.25000 0.70680 0.41360 1.00000
  Al1 Al 0.25000 0.13330 0.26660 1.00000
  Al2 Al 0.00000 0.28388 0.00000 1.00000
  Al3 Al 0.50000 0.71612 1.00000 1.00000
  Al4 Al 0.50000 0.28388 0.00000 1.00000
  Al5 Al 0.00000 0.71612 1.00000 1.00000
  Al6 Al 0.75000 0.86670 0.73340 1.00000
  Cu1 Cu 0.25000 0.92220 0.84439 1.00000
  Cu2 Cu 0.75000 0.07780 0.15561 1.00000
  Ag1 Ag 0.25000 0.34355 0.68709 1.00000
  Ag2 Ag 0.75000 0.65645 0.31291 1.00000
Get direct link