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YFe11Re

Alexandria ALEX

Alex-ID: agm005223094 · Space group: Imm2 (#44)

Basic Information

Formula
YFe11Re
Alex-ID
agm005223094
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
167.84
ų
Cell a
6.4301
Å
Cell b
6.4301
Å
Cell c
6.4301
Å
α angle
137.33
°
β angle
98.20
°
γ angle
97.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe11Re
Y
1.00 · 7.7%
Fe
11.00 · 84.6%
Re
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-112.2269
eV
Raw total energy
-112.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.7507
Total magnetisation
21.5113
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Y2Fe7 Fe YRe2

Computed at

2023-05-06 13:27:35.287409

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: agm005223094).

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 agm005223094
data_agm005223094
_cell_length_a     6.43008
_cell_length_b     6.43008
_cell_length_c     6.43008
_cell_angle_alpha  137.32533
_cell_angle_beta   98.19826
_cell_angle_gamma  97.01832
_cell_volume       167.84347
_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 0.00540 0.00540 0.00000 1.00000
  Fe1 Fe 0.23040 0.73040 0.50000 1.00000
  Fe2 Fe 0.77003 0.27003 0.50000 1.00000
  Fe3 Fe 0.77538 0.49826 0.27712 1.00000
  Fe4 Fe 0.22114 0.49826 0.72288 1.00000
  Fe5 Fe 0.50027 0.50030 0.49963 1.00000
  Fe6 Fe 0.50027 0.00064 0.99997 1.00000
  Fe7 Fe 0.00067 0.50030 0.00003 1.00000
  Fe8 Fe 0.00067 0.00064 0.50037 1.00000
  Fe9 Fe 0.36052 0.36052 0.00000 1.00000
  Fe10 Fe 0.35809 0.99916 0.35892 1.00000
  Fe11 Fe 0.64024 0.99916 0.64108 1.00000
  Re1 Re 0.63692 0.63692 0.00000 1.00000
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