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FeRe3Ru

Alexandria ALEX

Alex-ID: agm003716751 · Space group: C2/m (#12)

Basic Information

Formula
FeRe3Ru
Alex-ID
agm003716751
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.82
ų
Cell a
3.8506
Å
Cell b
8.1353
Å
Cell c
6.6146
Å
α angle
122.79
°
β angle
125.53
°
γ angle
76.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRe3Ru
Fe
2.00 · 20.0%
Re
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-109.3592
eV
Raw total energy
-109.3592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.0379
Total magnetisation
2.5669
μB

Additional Information

Prototype ID

ABC3_4855_spg12

Decomposition

ReRu Re5Ru2 Fe7Re6

Computed at

2022-04-15 21:16:46.453762

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: agm003716751).

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 agm003716751
data_agm003716751
_cell_length_a     3.85056
_cell_length_b     8.13533
_cell_length_c     6.61462
_cell_angle_alpha  122.78875
_cell_angle_beta   125.53210
_cell_angle_gamma  76.33117
_cell_volume       140.82239
_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 0.05105 0.19718 0.64913 1.00000
  Fe2 Fe 0.94895 0.80282 0.35087 1.00000
  Re1 Re 0.35351 0.39723 0.55271 1.00000
  Re2 Re 0.84546 0.39761 0.04441 1.00000
  Re3 Re 0.73906 0.00061 0.73888 1.00000
  Re4 Re 0.64649 0.60277 0.44729 1.00000
  Re5 Re 0.26094 0.99939 0.26112 1.00000
  Re6 Re 0.15454 0.60239 0.95559 1.00000
  Ru1 Ru 0.45045 0.80353 0.85227 1.00000
  Ru2 Ru 0.54955 0.19647 0.14773 1.00000
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