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Y12BiRu5

Alexandria ALEX

Alex-ID: agm065989490 · Space group: Immm (#71)

Basic Information

Formula
Y12BiRu5
Alex-ID
agm065989490
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
466.33
ų
Cell a
8.4725
Å
Cell b
8.4725
Å
Cell c
8.4725
Å
α angle
112.53
°
β angle
110.47
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12BiRu5
Y
12.00 · 66.7%
Bi
1.00 · 5.6%
Ru
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.3833
eV/atom
Corrected total energy
-134.7161
eV
Raw total energy
-134.7161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_7_spg71

Decomposition

Y5Bi2Ru Y7Ru3 Y2Ru

Computed at

2025-01-25 08:44:35

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: agm065989490).

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 agm065989490
data_agm065989490
_cell_length_a     8.47249
_cell_length_b     8.47249
_cell_length_c     8.47249
_cell_angle_alpha  112.53409
_cell_angle_beta   110.47424
_cell_angle_gamma  105.48467
_cell_volume       466.33120
_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 0.67502 0.23111 0.90613 1.00000
  Y2 Y 0.32498 0.76889 0.09387 1.00000
  Y3 Y 0.32498 0.23111 0.55610 1.00000
  Y4 Y 0.67502 0.76889 0.44390 1.00000
  Y5 Y 0.82546 0.51028 0.68482 1.00000
  Y6 Y 0.17454 0.48972 0.31518 1.00000
  Y7 Y 0.82546 0.14064 0.31518 1.00000
  Y8 Y 0.17454 0.85936 0.68482 1.00000
  Y9 Y 0.92417 0.73062 0.19356 1.00000
  Y10 Y 0.07583 0.26938 0.80644 1.00000
  Y11 Y 0.53706 0.73062 0.80644 1.00000
  Y12 Y 0.46294 0.26938 0.19356 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.83687 0.50000 0.33687 1.00000
  Ru2 Ru 0.16313 0.50000 0.66313 1.00000
  Ru3 Ru 0.37895 0.87895 0.50000 1.00000
  Ru4 Ru 0.62105 0.12105 0.50000 1.00000
  Ru5 Ru 0.50000 0.50000 0.00000 1.00000
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