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Dy6Fe2Au

Alexandria ALEX

Alex-ID: agm005703518 · Space group: Immm (#71)

Basic Information

Formula
Dy6Fe2Au
Alex-ID
agm005703518
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
437.15
ų
Cell a
8.2840
Å
Cell b
8.2840
Å
Cell c
8.2840
Å
α angle
107.57
°
β angle
109.49
°
γ angle
111.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Fe2Au
Dy
12.00 · 66.7%
Fe
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.2147
eV/atom
Corrected total energy
-99.5145
eV
Raw total energy
-99.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.9774
Total magnetisation
1.4873
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Dy2Au DyFe2 Dy

Computed at

2023-07-07 01:25:28.249666

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: agm005703518).

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 agm005703518
data_agm005703518
_cell_length_a     8.28404
_cell_length_b     8.28404
_cell_length_c     8.28404
_cell_angle_alpha  107.57210
_cell_angle_beta   109.49400
_cell_angle_gamma  111.36981
_cell_volume       437.14640
_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 0.52275 0.70878 0.81396 1.00000
  Dy2 Dy 0.47725 0.29122 0.18604 1.00000
  Dy3 Dy 0.10518 0.29122 0.81396 1.00000
  Dy4 Dy 0.89482 0.70878 0.18604 1.00000
  Dy5 Dy 0.79028 0.77954 0.56983 1.00000
  Dy6 Dy 0.20972 0.22046 0.43017 1.00000
  Dy7 Dy 0.20972 0.77954 0.98926 1.00000
  Dy8 Dy 0.79028 0.22046 0.01074 1.00000
  Dy9 Dy 0.70719 0.39066 0.68347 1.00000
  Dy10 Dy 0.29281 0.60934 0.31653 1.00000
  Dy11 Dy 0.29281 0.97627 0.68347 1.00000
  Dy12 Dy 0.70719 0.02373 0.31653 1.00000
  Fe1 Fe 0.50000 0.38997 0.88997 1.00000
  Fe2 Fe 0.50000 0.61003 0.11003 1.00000
  Fe3 Fe 0.61371 0.00000 0.61371 1.00000
  Fe4 Fe 0.38629 1.00000 0.38629 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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