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Y6Ni2Ru

Alexandria ALEX

Alex-ID: agm005696602 · Space group: Immm (#71)

Basic Information

Formula
Y6Ni2Ru
Alex-ID
agm005696602
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
430.63
ų
Cell a
8.2402
Å
Cell b
8.2402
Å
Cell c
8.2402
Å
α angle
108.92
°
β angle
110.34
°
γ angle
109.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ni2Ru
Y
12.00 · 66.7%
Ni
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.2871
eV/atom
Corrected total energy
-124.4121
eV
Raw total energy
-124.4121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.2111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Ni2 Y3Ru

Computed at

2023-07-08 22:45:51.356229

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: agm005696602).

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 agm005696602
data_agm005696602
_cell_length_a     8.24016
_cell_length_b     8.24016
_cell_length_c     8.24016
_cell_angle_alpha  108.92241
_cell_angle_beta   110.34225
_cell_angle_gamma  109.15261
_cell_volume       430.63406
_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 0.43054 0.25616 0.17438 1.00000
  Y2 Y 0.56946 0.74384 0.82562 1.00000
  Y3 Y 0.91823 0.74384 0.17438 1.00000
  Y4 Y 0.08177 0.25616 0.82562 1.00000
  Y5 Y 0.18430 0.73554 0.91984 1.00000
  Y6 Y 0.81570 0.26446 0.08016 1.00000
  Y7 Y 0.81570 0.73554 0.55125 1.00000
  Y8 Y 0.18430 0.26446 0.44875 1.00000
  Y9 Y 0.30849 0.98105 0.67255 1.00000
  Y10 Y 0.69151 0.01895 0.32745 1.00000
  Y11 Y 0.69151 0.36406 0.67255 1.00000
  Y12 Y 0.30849 0.63594 0.32745 1.00000
  Ni1 Ni 0.50000 0.38199 0.88199 1.00000
  Ni2 Ni 0.50000 0.61801 0.11801 1.00000
  Ni3 Ni 0.34119 1.00000 0.34119 1.00000
  Ni4 Ni 0.65881 0.00000 0.65881 1.00000
  Ru1 Ru 1.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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