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Y12FeBi4Ru

Alexandria ALEX

Alex-ID: agm018397495 · Space group: Pmm2 (#25)

Basic Information

Formula
Y12FeBi4Ru
Alex-ID
agm018397495
Elements
4
Sites
18
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
511.63
ų
Cell a
8.3742
Å
Cell b
4.2100
Å
Cell c
14.5120
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12FeBi4Ru
Y
12.00 · 66.7%
Fe
1.00 · 5.6%
Bi
4.00 · 22.2%
Ru
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.5068
eV/atom
Corrected total energy
-119.9415
eV
Raw total energy
-119.9415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.2335
Total magnetisation
0.6586
μB

Additional Information

Prototype ID

ABC4D12_96_spg6

Decomposition

Y10FeBi5 Y3Ru YFe2 Y

Computed at

2025-03-03 04:19:03

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: agm018397495).

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 agm018397495
data_agm018397495
_cell_length_a     8.37421
_cell_length_b     4.21000
_cell_length_c     14.51199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01643
_cell_angle_gamma  90.00000
_cell_volume       511.62588
_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 0.18737 0.50000 0.80813 1.00000
  Y2 Y 0.68614 0.50000 0.30903 1.00000
  Y3 Y 0.87276 0.00000 0.88840 1.00000
  Y4 Y 0.37368 0.00000 0.38963 1.00000
  Y5 Y 0.72354 0.00000 0.50567 1.00000
  Y6 Y 0.22342 0.00000 0.00549 1.00000
  Y7 Y 0.37415 0.00000 0.62140 1.00000
  Y8 Y 0.87189 0.00000 0.12327 1.00000
  Y9 Y 0.68665 0.50000 0.70239 1.00000
  Y10 Y 0.18659 0.50000 0.20265 1.00000
  Y11 Y 0.59615 0.50000 0.00554 1.00000
  Y12 Y 0.09609 0.50000 0.50570 1.00000
  Fe1 Fe 0.49124 0.50000 0.50537 1.00000
  Bi1 Bi 0.99061 0.00000 0.67230 1.00000
  Bi2 Bi 0.48904 0.00000 0.17243 1.00000
  Bi3 Bi 0.48953 0.00000 0.83870 1.00000
  Bi4 Bi 0.99026 0.00000 0.33909 1.00000
  Ru1 Ru 0.98843 0.50000 0.00644 1.00000
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