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Dy3(AgAu2)2

Alexandria ALEX

Alex-ID: agm005686450 · Space group: C2/c (#15)

Basic Information

Formula
Dy3(AgAu2)2
Alex-ID
agm005686450
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
393.51
ų
Cell a
5.3072
Å
Cell b
8.8224
Å
Cell c
8.8224
Å
α angle
76.34
°
β angle
81.08
°
γ angle
81.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(AgAu2)2
Dy
6.00 · 33.3%
Ag
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.5965
eV/atom
Corrected total energy
-75.9825
eV
Raw total energy
-75.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
10.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Dy3(AgAu2)2

Computed at

2023-06-26 15:46:37.259851

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: agm005686450).

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 agm005686450
data_agm005686450
_cell_length_a     5.30715
_cell_length_b     8.82235
_cell_length_c     8.82235
_cell_angle_alpha  76.34178
_cell_angle_beta   81.08054
_cell_angle_gamma  81.08054
_cell_volume       393.51177
_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 0.06103 0.96548 0.71622 1.00000
  Dy2 Dy 0.43897 0.28378 0.03452 1.00000
  Dy3 Dy 0.93897 0.03452 0.28378 1.00000
  Dy4 Dy 0.56103 0.71622 0.96548 1.00000
  Dy5 Dy 0.25000 0.37867 0.62133 1.00000
  Dy6 Dy 0.75000 0.62133 0.37867 1.00000
  Ag1 Ag 0.62420 0.84873 0.59571 1.00000
  Ag2 Ag 0.87580 0.40429 0.15127 1.00000
  Ag3 Ag 0.37580 0.15127 0.40429 1.00000
  Ag4 Ag 0.12420 0.59571 0.84873 1.00000
  Au1 Au 0.51134 0.06890 0.80415 1.00000
  Au2 Au 0.98867 0.19585 0.93110 1.00000
  Au3 Au 0.48866 0.93110 0.19585 1.00000
  Au4 Au 0.01133 0.80415 0.06890 1.00000
  Au5 Au 0.17796 0.73666 0.49509 1.00000
  Au6 Au 0.32204 0.50491 0.26334 1.00000
  Au7 Au 0.82204 0.26334 0.50491 1.00000
  Au8 Au 0.67796 0.49509 0.73666 1.00000
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