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Y5(FeRu)2

Alexandria ALEX

Alex-ID: agm009096959 · Space group: Cmce (#64)

Basic Information

Formula
Y5(FeRu)2
Alex-ID
agm009096959
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
404.50
ų
Cell a
8.4449
Å
Cell b
8.4449
Å
Cell c
7.2072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(FeRu)2
Y
10.00 · 55.6%
Fe
4.00 · 22.2%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3019
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-134.8480
eV
Raw total energy
-134.8480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
25.3728
Total magnetisation
7.1261
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Y5Ru2 Fe

Computed at

2024-07-09 09:29:32.534219

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: agm009096959).

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 agm009096959
data_agm009096959
_cell_length_a     8.44494
_cell_length_b     8.44494
_cell_length_c     7.20716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.09691
_cell_volume       404.49602
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.32597 0.04752 0.18209 1.00000
  Y4 Y 0.95248 0.67403 0.81791 1.00000
  Y5 Y 0.45248 0.17403 0.68209 1.00000
  Y6 Y 0.82597 0.54752 0.31791 1.00000
  Y7 Y 0.67403 0.95248 0.81791 1.00000
  Y8 Y 0.04752 0.32597 0.18209 1.00000
  Y9 Y 0.54752 0.82597 0.31791 1.00000
  Y10 Y 0.17403 0.45248 0.68209 1.00000
  Fe1 Fe 0.72139 0.27861 0.00000 1.00000
  Fe2 Fe 0.22139 0.77861 0.50000 1.00000
  Fe3 Fe 0.27861 0.72139 0.00000 1.00000
  Fe4 Fe 0.77861 0.22139 0.50000 1.00000
  Ru1 Ru 0.37915 0.37915 0.38198 1.00000
  Ru2 Ru 0.62085 0.62085 0.61802 1.00000
  Ru3 Ru 0.12085 0.12085 0.88198 1.00000
  Ru4 Ru 0.87915 0.87915 0.11802 1.00000
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