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Dy2Fe3Ru

Alexandria ALEX

Alex-ID: agm034701774 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Fe3Ru
Alex-ID
agm034701774
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.24
ų
Cell a
5.2448
Å
Cell b
5.2448
Å
Cell c
5.2448
Å
α angle
58.81
°
β angle
58.81
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Fe3Ru
Dy
2.00 · 33.3%
Fe
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.1681
eV/atom
Corrected total energy
-44.8802
eV
Raw total energy
-44.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.3428
Total magnetisation
5.8317
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Dy2Ru Fe

Computed at

2025-04-13 15:54:00

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: agm034701774).

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 agm034701774
data_agm034701774
_cell_length_a     5.24479
_cell_length_b     5.24479
_cell_length_c     5.24479
_cell_angle_alpha  58.80828
_cell_angle_beta   58.80828
_cell_angle_gamma  58.80828
_cell_volume       99.24006
_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 0.37531 0.37531 0.37531 1.00000
  Dy2 Dy 0.62469 0.62469 0.62469 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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