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Dy12Cu6Au

Alexandria ALEX

Alex-ID: agm006128971 · Space group: Im-3 (#204)

Basic Information

Formula
Dy12Cu6Au
Alex-ID
agm006128971
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
464.36
ų
Cell a
8.4494
Å
Cell b
8.4494
Å
Cell c
8.4494
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Cu6Au
Dy
12.00 · 63.2%
Cu
6.00 · 31.6%
Au
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-87.1787
eV
Raw total energy
-87.1787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Dy2Au DyCu Dy

Computed at

2023-08-25 17:19:47.984574

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: agm006128971).

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 agm006128971
data_agm006128971
_cell_length_a     8.44940
_cell_length_b     8.44940
_cell_length_c     8.44940
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       464.36163
_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 0.29204 0.10389 0.81185 1.00000
  Dy2 Dy 0.29204 0.48018 0.18815 1.00000
  Dy3 Dy 0.70796 0.51982 0.81185 1.00000
  Dy4 Dy 0.70796 0.89611 0.18815 1.00000
  Dy5 Dy 0.10389 0.81185 0.29204 1.00000
  Dy6 Dy 0.48018 0.18815 0.29204 1.00000
  Dy7 Dy 0.51982 0.81185 0.70796 1.00000
  Dy8 Dy 0.89611 0.18815 0.70796 1.00000
  Dy9 Dy 0.81185 0.29204 0.10389 1.00000
  Dy10 Dy 0.18815 0.29204 0.48018 1.00000
  Dy11 Dy 0.81185 0.70796 0.51982 1.00000
  Dy12 Dy 0.18815 0.70796 0.89611 1.00000
  Cu1 Cu 0.37478 0.50000 0.87478 1.00000
  Cu2 Cu 0.62522 0.50000 0.12522 1.00000
  Cu3 Cu 0.50000 0.87478 0.37478 1.00000
  Cu4 Cu 0.50000 0.12522 0.62522 1.00000
  Cu5 Cu 0.87478 0.37478 0.50000 1.00000
  Cu6 Cu 0.12522 0.62522 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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