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Fe4Ru5

Alexandria ALEX

Alex-ID: agm005504845 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Ru5
Alex-ID
agm005504845
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.43
ų
Cell a
5.8922
Å
Cell b
5.8922
Å
Cell c
5.8922
Å
α angle
95.74
°
β angle
95.74
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ru5
Fe
4.00 · 44.4%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
0.1442
eV/atom
Corrected total energy
-78.9320
eV
Raw total energy
-78.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5467
Total magnetisation
6.8785
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Ru Fe

Computed at

2023-03-19 13:06:04.969492

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: agm005504845).

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 agm005504845
data_agm005504845
_cell_length_a     5.89223
_cell_length_b     5.89223
_cell_length_c     5.89223
_cell_angle_alpha  95.73729
_cell_angle_beta   95.73729
_cell_angle_gamma  143.13634
_cell_volume       116.42757
_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 0.66657 0.00000 0.66657 1.00000
  Fe2 Fe 0.33343 0.00000 0.33343 1.00000
  Fe3 Fe 0.00000 0.66657 0.66657 1.00000
  Fe4 Fe 0.00000 0.33343 0.33343 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.66756 0.66756 0.33511 1.00000
  Ru3 Ru 0.33244 0.66756 0.00000 1.00000
  Ru4 Ru 0.66756 0.33244 0.00000 1.00000
  Ru5 Ru 0.33244 0.33244 0.66489 1.00000
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