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Dy2Al3Au4

Alexandria ALEX

Alex-ID: agm005661940 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Al3Au4
Alex-ID
agm005661940
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
353.11
ų
Cell a
7.3084
Å
Cell b
6.7118
Å
Cell c
7.5661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Al3Au4
Dy
4.00 · 22.2%
Al
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.7023
eV/atom
Corrected total energy
-79.7483
eV
Raw total energy
-79.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Dy(AlAu)2 DyAu2

Computed at

2023-06-26 17:09:03.408795

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: agm005661940).

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 agm005661940
data_agm005661940
_cell_length_a     7.30837
_cell_length_b     6.71178
_cell_length_c     7.56606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.92626
_cell_volume       353.11457
_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 0.55746 0.18982 0.30597 1.00000
  Dy2 Dy 0.94254 0.81018 0.80597 1.00000
  Dy3 Dy 0.44254 0.81018 0.69403 1.00000
  Dy4 Dy 0.05746 0.18982 0.19403 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.74079 0.23673 0.90439 1.00000
  Al4 Al 0.75921 0.76327 0.40439 1.00000
  Al5 Al 0.25921 0.76327 0.09561 1.00000
  Al6 Al 0.24079 0.23673 0.59561 1.00000
  Au1 Au 0.82933 0.11608 0.58356 1.00000
  Au2 Au 0.67067 0.88392 0.08356 1.00000
  Au3 Au 0.17067 0.88392 0.41644 1.00000
  Au4 Au 0.32933 0.11608 0.91644 1.00000
  Au5 Au 0.87938 0.55076 0.15328 1.00000
  Au6 Au 0.62062 0.44924 0.65328 1.00000
  Au7 Au 0.12062 0.44924 0.84672 1.00000
  Au8 Au 0.37938 0.55076 0.34672 1.00000
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