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Y(Fe5Re)2

Alexandria ALEX

Alex-ID: agm005269596 · Space group: Immm (#71)

Basic Information

Formula
Y(Fe5Re)2
Alex-ID
agm005269596
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.41
ų
Cell a
6.4835
Å
Cell b
6.4835
Å
Cell c
6.4835
Å
α angle
137.56
°
β angle
98.49
°
γ angle
96.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Fe5Re)2
Y
1.00 · 7.7%
Fe
10.00 · 76.9%
Re
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-116.4086
eV
Raw total energy
-116.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.0655
Total magnetisation
19.2685
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Fe YRe2

Computed at

2023-05-06 13:14:41.271415

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: agm005269596).

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 agm005269596
data_agm005269596
_cell_length_a     6.48351
_cell_length_b     6.48351
_cell_length_c     6.48351
_cell_angle_alpha  137.56083
_cell_angle_beta   98.48590
_cell_angle_gamma  96.57131
_cell_volume       171.41169
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.78096 0.50000 0.28096 1.00000
  Fe2 Fe 0.21904 0.50000 0.71904 1.00000
  Fe3 Fe 0.76930 0.26930 0.50000 1.00000
  Fe4 Fe 0.23070 0.73070 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000
  Fe8 Fe 0.50000 0.50000 0.50000 1.00000
  Fe9 Fe 0.35835 0.00000 0.35835 1.00000
  Fe10 Fe 0.64165 0.00000 0.64165 1.00000
  Re1 Re 0.35809 0.35809 0.00000 1.00000
  Re2 Re 0.64191 0.64191 0.00000 1.00000
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