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Dy2Fe3Re

Alexandria ALEX

Alex-ID: agm032924601 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Fe3Re
Alex-ID
agm032924601
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.88
ų
Cell a
5.1297
Å
Cell b
5.1297
Å
Cell c
5.1296
Å
α angle
61.61
°
β angle
118.39
°
γ angle
118.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Fe3Re
Dy
2.00 · 33.3%
Fe
3.00 · 50.0%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0668
eV/atom
Corrected total energy
-47.4443
eV
Raw total energy
-47.4443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
6.0119
Total magnetisation
3.9720
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

DyFe2 DyRe2

Computed at

2025-04-13 15:55:46

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: agm032924601).

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 agm032924601
data_agm032924601
_cell_length_a     5.12968
_cell_length_b     5.12968
_cell_length_c     5.12958
_cell_angle_alpha  61.60560
_cell_angle_beta   118.39440
_cell_angle_gamma  118.39339
_cell_volume       98.88171
_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 0.62604 0.37396 0.37391 1.00000
  Dy2 Dy 0.37396 0.62604 0.62609 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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