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Dy2NiPd

Alexandria ALEX

Alex-ID: agm034812853 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy2NiPd
Alex-ID
agm034812853
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.61
ų
Cell a
4.4503
Å
Cell b
5.4814
Å
Cell c
6.9538
Å
α angle
89.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2NiPd
Dy
4.00 · 50.0%
Ni
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.6785
eV/atom
Corrected total energy
-45.7963
eV
Raw total energy
-45.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
4.2681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10510_spg2

Decomposition

DyNi DyPd

Computed at

2024-11-08 01:06:20.761711

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: agm034812853).

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 agm034812853
data_agm034812853
_cell_length_a     4.45032
_cell_length_b     5.48141
_cell_length_c     6.95377
_cell_angle_alpha  89.20422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.61420
_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
  Dy1 Dy 0.75000 0.14163 0.32681 1.00000
  Dy2 Dy 0.75000 0.36093 0.80763 1.00000
  Dy3 Dy 0.25000 0.85837 0.67319 1.00000
  Dy4 Dy 0.25000 0.63907 0.19237 1.00000
  Ni1 Ni 0.75000 0.63353 0.46462 1.00000
  Ni2 Ni 0.25000 0.36647 0.53538 1.00000
  Pd1 Pd 0.75000 0.84595 0.95635 1.00000
  Pd2 Pd 0.25000 0.15405 0.04365 1.00000
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