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FeRe2

Alexandria ALEX

Alex-ID: agm005483161 · Space group: Cmcm (#63)

Basic Information

Formula
FeRe2
Alex-ID
agm005483161
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
82.74
ų
Cell a
5.9444
Å
Cell b
5.9444
Å
Cell c
3.8414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRe2
Fe
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-66.1482
eV
Raw total energy
-66.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.2259
Total magnetisation
2.7428
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

Fe7Re6 Re

Computed at

2023-03-20 20:00:45.814844

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: agm005483161).

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 agm005483161
data_agm005483161
_cell_length_a     5.94438
_cell_length_b     5.94438
_cell_length_c     3.84142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.44361
_cell_volume       82.73876
_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 0.91906 0.08094 0.75000 1.00000
  Fe2 Fe 0.08094 0.91906 0.25000 1.00000
  Re1 Re 0.58068 0.41932 0.75000 1.00000
  Re2 Re 0.41932 0.58068 0.25000 1.00000
  Re3 Re 0.24718 0.75282 0.75000 1.00000
  Re4 Re 0.75282 0.24718 0.25000 1.00000
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