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Dy4CdAu2

Alexandria ALEX

Alex-ID: agm006006545 · Space group: R-3m (#166)

Basic Information

Formula
Dy4CdAu2
Alex-ID
agm006006545
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.08
ų
Cell a
5.0913
Å
Cell b
5.0913
Å
Cell c
8.7108
Å
α angle
73.00
°
β angle
73.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4CdAu2
Cd
1.00 · 14.3%
Au
2.00 · 28.6%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.5118
eV/atom
Corrected total energy
-29.4760
eV
Raw total energy
-29.4760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
5.7908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1996_spg12

Decomposition

Dy2Au DyCd DyAu

Computed at

2023-10-19 21:24:54

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: agm006006545).

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 agm006006545
data_agm006006545
_cell_length_a     5.09126
_cell_length_b     5.09126
_cell_length_c     8.71076
_cell_angle_alpha  73.00351
_cell_angle_beta   73.00348
_cell_angle_gamma  60.01146
_cell_volume       184.08482
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.74884 0.74884 0.75346 1.00000
  Au2 Au 0.25116 0.25116 0.24654 1.00000
  Dy1 Dy 0.87041 0.87041 0.38877 1.00000
  Dy2 Dy 0.12959 0.12959 0.61123 1.00000
  Dy3 Dy 0.61833 0.61833 0.14495 1.00000
  Dy4 Dy 0.38167 0.38167 0.85505 1.00000
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