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Y(NiPd2)4

Alexandria ALEX

Alex-ID: agm006073373 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(NiPd2)4
Alex-ID
agm006073373
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.15
ų
Cell a
5.0088
Å
Cell b
6.7403
Å
Cell c
6.7403
Å
α angle
82.06
°
β angle
68.19
°
γ angle
68.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(NiPd2)4
Y
1.00 · 7.7%
Ni
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.2388
eV/atom
Corrected total energy
-74.2461
eV
Raw total energy
-74.2461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0189
Total magnetisation
4.2648
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

YPd8 Ni

Computed at

2023-08-30 15:50:09.673794

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: agm006073373).

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 agm006073373
data_agm006073373
_cell_length_a     5.00884
_cell_length_b     6.74034
_cell_length_c     6.74034
_cell_angle_alpha  82.06472
_cell_angle_beta   68.18834
_cell_angle_gamma  68.18833
_cell_volume       196.14649
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.34512 0.65488 1.00000
  Pd2 Pd 1.00000 0.65488 0.34512 1.00000
  Pd3 Pd 0.34512 0.65488 0.65488 1.00000
  Pd4 Pd 0.65488 0.34512 0.34512 1.00000
  Pd5 Pd 0.50000 0.78240 0.21760 1.00000
  Pd6 Pd 0.50000 0.21760 0.78240 1.00000
  Pd7 Pd 0.28240 0.21760 0.21760 1.00000
  Pd8 Pd 0.71760 0.78240 0.78240 1.00000
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