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Y2AlNi(BRu2)2

Alexandria ALEX

Alex-ID: agm011151968 · Space group: P4/mbm (#127)

Basic Information

Formula
Y2AlNi(BRu2)2
Alex-ID
agm011151968
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
280.57
ų
Cell a
9.4620
Å
Cell b
9.4620
Å
Cell c
3.1338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlNi(BRu2)2
Y
4.00 · 20.0%
Al
2.00 · 10.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5266
eV/atom
Corrected total energy
-156.3523
eV
Raw total energy
-156.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Y2AlNi(BRu2)2

Computed at

2024-07-20 04:49:09.107171

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: agm011151968).

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 agm011151968
data_agm011151968
_cell_length_a     9.46205
_cell_length_b     9.46205
_cell_length_c     3.13383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.57336
_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 0.67821 0.17821 0.00000 1.00000
  Y2 Y 0.32179 0.82179 0.00000 1.00000
  Y3 Y 0.17821 0.32179 0.00000 1.00000
  Y4 Y 0.82179 0.67821 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.12186 0.62186 0.00000 1.00000
  B2 B 0.87814 0.37814 0.00000 1.00000
  B3 B 0.62186 0.87814 0.00000 1.00000
  B4 B 0.37814 0.12186 0.00000 1.00000
  Ru1 Ru 0.56416 0.72458 0.50000 1.00000
  Ru2 Ru 0.43584 0.27542 0.50000 1.00000
  Ru3 Ru 0.06416 0.77542 0.50000 1.00000
  Ru4 Ru 0.93584 0.22458 0.50000 1.00000
  Ru5 Ru 0.27542 0.56416 0.50000 1.00000
  Ru6 Ru 0.72458 0.43584 0.50000 1.00000
  Ru7 Ru 0.22458 0.06416 0.50000 1.00000
  Ru8 Ru 0.77542 0.93584 0.50000 1.00000
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