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Fe4Ru

Alexandria ALEX

Alex-ID: agm005408567 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Ru
Alex-ID
agm005408567
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
61.81
ų
Cell a
5.8788
Å
Cell b
5.8788
Å
Cell c
5.8788
Å
α angle
146.45
°
β angle
146.45
°
γ angle
48.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ru
Fe
4.00 · 80.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5241
eV/atom
Formation energy
0.5241
eV/atom
Corrected total energy
-40.5063
eV
Raw total energy
-40.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
6.4631
Total magnetisation
0.1471
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Ru Fe

Computed at

2023-03-17 15:30:17.320228

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: agm005408567).

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 agm005408567
data_agm005408567
_cell_length_a     5.87882
_cell_length_b     5.87882
_cell_length_c     5.87882
_cell_angle_alpha  146.44790
_cell_angle_beta   146.44790
_cell_angle_gamma  48.18196
_cell_volume       61.80742
_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 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.59734 0.59734 0.00000 1.00000
  Fe3 Fe 0.40266 0.40266 0.00000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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