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FeRe4

Alexandria ALEX

Alex-ID: agm005545347 · Space group: C2/m (#12)

Basic Information

Formula
FeRe4
Alex-ID
agm005545347
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.51
ų
Cell a
5.2987
Å
Cell b
5.2987
Å
Cell c
6.6546
Å
α angle
73.19
°
β angle
73.19
°
γ angle
63.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRe4
Fe
2.00 · 20.0%
Re
8.00 · 80.0%

Energy & Stability

Energy above hull
0.4474
eV/atom
Formation energy
0.4329
eV/atom
Corrected total energy
-112.1816
eV
Raw total energy
-112.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
8.0834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_657_spg12

Decomposition

Fe7Re6 Re

Computed at

2023-05-29 00:06:50.392209

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: agm005545347).

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 agm005545347
data_agm005545347
_cell_length_a     5.29873
_cell_length_b     5.29873
_cell_length_c     6.65458
_cell_angle_alpha  73.18862
_cell_angle_beta   73.18862
_cell_angle_gamma  63.71879
_cell_volume       157.51231
_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 0.38286 0.38286 0.99961 1.00000
  Fe2 Fe 0.61714 0.61714 0.00039 1.00000
  Re1 Re 0.40358 0.40358 0.37516 1.00000
  Re2 Re 0.93700 0.43805 0.24952 1.00000
  Re3 Re 0.06300 0.56195 0.75048 1.00000
  Re4 Re 0.59642 0.59642 0.62484 1.00000
  Re5 Re 0.90850 0.90850 0.37312 1.00000
  Re6 Re 0.56195 0.06300 0.75048 1.00000
  Re7 Re 0.09150 0.09150 0.62688 1.00000
  Re8 Re 0.43805 0.93700 0.24952 1.00000
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