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Y2NiPd

Alexandria ALEX

Alex-ID: agm044181132 · Space group: P2_1/m (#11)

Basic Information

Formula
Y2NiPd
Alex-ID
agm044181132
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.73
ų
Cell a
5.5541
Å
Cell b
4.3592
Å
Cell c
7.5808
Å
α angle
90.00
°
β angle
109.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NiPd
Y
4.00 · 50.0%
Ni
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.6602
eV/atom
Corrected total energy
-53.0873
eV
Raw total energy
-53.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
5.4438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_75_spg71

Decomposition

YNi YPd

Computed at

2025-02-28 04:13:06

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: agm044181132).

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 agm044181132
data_agm044181132
_cell_length_a     5.55409
_cell_length_b     4.35920
_cell_length_c     7.58078
_cell_angle_alpha  90.00000
_cell_angle_beta   109.76000
_cell_angle_gamma  90.00000
_cell_volume       172.73385
_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 0.21771 0.25000 0.17139 1.00000
  Y2 Y 0.78229 0.75000 0.82861 1.00000
  Y3 Y 0.77024 0.75000 0.30892 1.00000
  Y4 Y 0.22976 0.25000 0.69108 1.00000
  Ni1 Ni 0.64093 0.25000 0.03417 1.00000
  Ni2 Ni 0.35907 0.75000 0.96583 1.00000
  Pd1 Pd 0.32594 0.75000 0.45508 1.00000
  Pd2 Pd 0.67406 0.25000 0.54492 1.00000
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