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DyFeRe

Alexandria ALEX

Alex-ID: agm005698053 · Space group: Imma (#74)

Basic Information

Formula
DyFeRe
Alex-ID
agm005698053
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.69
ų
Cell a
5.3247
Å
Cell b
5.3172
Å
Cell c
5.3172
Å
α angle
58.02
°
β angle
59.95
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFeRe
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-51.6171
eV
Raw total energy
-51.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.7516
Total magnetisation
3.4618
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

DyFe2 DyRe2

Computed at

2023-06-17 07:38:27.696066

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: agm005698053).

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 agm005698053
data_agm005698053
_cell_length_a     5.32465
_cell_length_b     5.31721
_cell_length_c     5.31721
_cell_angle_alpha  58.01719
_cell_angle_beta   59.95369
_cell_angle_gamma  59.95370
_cell_volume       104.69246
_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 0.87379 0.37621 0.37621 1.00000
  Dy2 Dy 0.12621 0.62379 0.62379 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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