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Nd2DyNi4

Alexandria ALEX

Alex-ID: agm014338637 · Space group: Immm (#71)

Basic Information

Formula
Nd2DyNi4
Alex-ID
agm014338637
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
140.75
ų
Cell a
9.3716
Å
Cell b
9.3716
Å
Cell c
9.3716
Å
α angle
155.95
°
β angle
155.16
°
γ angle
34.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyNi4
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-39.6791
eV
Raw total energy
-39.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6946
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Dy15Ni32 DyNi NdNi

Computed at

2025-05-26 00:07:42

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: agm014338637).

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 agm014338637
data_agm014338637
_cell_length_a     9.37158
_cell_length_b     9.37158
_cell_length_c     9.37158
_cell_angle_alpha  155.94824
_cell_angle_beta   155.16307
_cell_angle_gamma  34.84662
_cell_volume       140.74777
_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
  Nd1 Nd 0.81946 0.31946 0.50000 1.00000
  Nd2 Nd 0.18054 0.68054 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.63589 0.13589 0.50000 1.00000
  Ni2 Ni 0.36411 0.86411 0.50000 1.00000
  Ni3 Ni 0.06398 0.06398 0.00000 1.00000
  Ni4 Ni 0.93602 0.93602 0.00000 1.00000
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