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Fe5Re4

Alexandria ALEX

Alex-ID: agm005503060 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe5Re4
Alex-ID
agm005503060
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.38
ų
Cell a
5.8457
Å
Cell b
5.8457
Å
Cell c
5.8457
Å
α angle
95.70
°
β angle
95.70
°
γ angle
143.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Re4
Fe
5.00 · 55.6%
Re
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-91.1519
eV
Raw total energy
-91.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6330
Total magnetisation
2.8448
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Fe7Re6 Fe

Computed at

2023-03-19 13:14:57.327778

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: agm005503060).

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 agm005503060
data_agm005503060
_cell_length_a     5.84574
_cell_length_b     5.84574
_cell_length_c     5.84574
_cell_angle_alpha  95.69681
_cell_angle_beta   95.69681
_cell_angle_gamma  143.27082
_cell_volume       113.38168
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.33899 0.33899 0.67797 1.00000
  Fe3 Fe 0.33899 0.66101 0.00000 1.00000
  Fe4 Fe 0.66101 0.33899 0.00000 1.00000
  Fe5 Fe 0.66101 0.66101 0.32203 1.00000
  Re1 Re 0.00000 0.31846 0.31846 1.00000
  Re2 Re 0.00000 0.68154 0.68154 1.00000
  Re3 Re 0.31846 0.00000 0.31846 1.00000
  Re4 Re 0.68154 0.00000 0.68154 1.00000
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