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Dy(Cu2Au)4

Alexandria ALEX

Alex-ID: agm097465446 · Space group: P1 (#1)

Basic Information

Formula
Dy(Cu2Au)4
Alex-ID
agm097465446
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.30
ų
Cell a
5.1199
Å
Cell b
5.2180
Å
Cell c
8.0393
Å
α angle
110.78
°
β angle
90.66
°
γ angle
86.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Cu2Au)4
Dy
1.00 · 7.7%
Cu
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-51.9465
eV
Raw total energy
-51.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1505_spg6

Decomposition

DyAu4 Cu

Computed at

2025-06-15 05:01:19

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: agm097465446).

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 agm097465446
data_agm097465446
_cell_length_a     5.11995
_cell_length_b     5.21803
_cell_length_c     8.03929
_cell_angle_alpha  110.78435
_cell_angle_beta   90.65667
_cell_angle_gamma  86.03779
_cell_volume       200.30111
_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 0.27271 0.76899 0.81573 1.00000
  Cu1 Cu 0.44904 0.95938 0.19508 1.00000
  Cu2 Cu 0.75010 0.58081 0.98360 1.00000
  Cu3 Cu 0.33731 0.87993 0.47019 1.00000
  Cu4 Cu 0.50504 0.21300 0.75460 1.00000
  Cu5 Cu 0.95275 0.89922 0.26660 1.00000
  Cu6 Cu 0.62760 0.27255 0.48129 1.00000
  Cu7 Cu 0.66528 0.52451 0.27677 1.00000
  Cu8 Cu 0.76755 0.75975 0.60074 1.00000
  Au1 Au 0.78256 0.07186 0.98804 1.00000
  Au2 Au 0.13818 0.39891 0.40433 1.00000
  Au3 Au 0.24843 0.43326 0.06622 1.00000
  Au4 Au 0.00345 0.23783 0.69681 1.00000
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