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Fe3Re2

Alexandria ALEX

Alex-ID: agm005506669 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe3Re2
Alex-ID
agm005506669
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
123.13
ų
Cell a
7.5805
Å
Cell b
6.5927
Å
Cell c
4.9323
Å
α angle
80.86
°
β angle
59.17
°
γ angle
39.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Re2
Fe
6.00 · 60.0%
Re
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
0.1302
eV/atom
Corrected total energy
-99.2667
eV
Raw total energy
-99.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
12.1924
Total magnetisation
0.0612
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Fe7Re6 Fe

Computed at

2023-03-20 05:59:07.623337

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: agm005506669).

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 agm005506669
data_agm005506669
_cell_length_a     7.58050
_cell_length_b     6.59274
_cell_length_c     4.93228
_cell_angle_alpha  80.86255
_cell_angle_beta   59.16662
_cell_angle_gamma  39.97083
_cell_volume       123.12809
_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 0.45101 0.35198 0.45373 1.00000
  Fe2 Fe 0.74328 0.45373 0.35198 1.00000
  Fe3 Fe 0.89802 0.79899 0.50672 1.00000
  Fe4 Fe 0.79627 0.50672 0.79899 1.00000
  Fe5 Fe 0.05984 0.94016 0.94016 1.00000
  Fe6 Fe 0.30984 0.19016 0.19016 1.00000
  Re1 Re 0.53655 0.35955 0.89458 1.00000
  Re2 Re 0.20932 0.89458 0.35955 1.00000
  Re3 Re 0.89045 0.71345 0.04068 1.00000
  Re4 Re 0.35542 0.04068 0.71345 1.00000
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