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Fe5Ru4

Alexandria ALEX

Alex-ID: agm005504140 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe5Ru4
Alex-ID
agm005504140
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.21
ų
Cell a
5.7840
Å
Cell b
5.7840
Å
Cell c
5.7840
Å
α angle
96.02
°
β angle
96.02
°
γ angle
142.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ru4
Fe
5.00 · 55.6%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-78.2702
eV
Raw total energy
-78.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4168
Total magnetisation
5.4038
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ru Fe

Computed at

2023-03-19 13:09:51.094255

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: agm005504140).

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 agm005504140
data_agm005504140
_cell_length_a     5.78401
_cell_length_b     5.78401
_cell_length_c     5.78401
_cell_angle_alpha  96.02301
_cell_angle_beta   96.02301
_cell_angle_gamma  142.19898
_cell_volume       112.20710
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.66239 0.66239 0.32478 1.00000
  Fe3 Fe 0.33761 0.66239 0.00000 1.00000
  Fe4 Fe 0.66239 0.33761 0.00000 1.00000
  Fe5 Fe 0.33761 0.33761 0.67522 1.00000
  Ru1 Ru 0.67355 0.00000 0.67355 1.00000
  Ru2 Ru 0.32645 0.00000 0.32645 1.00000
  Ru3 Ru 0.00000 0.67355 0.67355 1.00000
  Ru4 Ru 0.00000 0.32645 0.32645 1.00000
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