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Nd(Dy3Ni)2

Alexandria ALEX

Alex-ID: agm005702048 · Space group: Immm (#71)

Basic Information

Formula
Nd(Dy3Ni)2
Alex-ID
agm005702048
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
480.71
ų
Cell a
8.5717
Å
Cell b
8.5717
Å
Cell c
8.5717
Å
α angle
106.61
°
β angle
106.45
°
γ angle
115.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Dy3Ni)2
Nd
2.00 · 11.1%
Dy
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.1230
eV/atom
Corrected total energy
-90.1383
eV
Raw total energy
-90.1383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.7735
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Dy3Ni Nd

Computed at

2023-07-08 21:52:54.472032

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: agm005702048).

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 agm005702048
data_agm005702048
_cell_length_a     8.57172
_cell_length_b     8.57172
_cell_length_c     8.57172
_cell_angle_alpha  106.60875
_cell_angle_beta   106.44753
_cell_angle_gamma  115.53283
_cell_volume       480.70855
_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 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.49634 0.30465 0.19169 1.00000
  Dy2 Dy 0.50366 0.69535 0.80831 1.00000
  Dy3 Dy 0.88704 0.69535 0.19169 1.00000
  Dy4 Dy 0.11296 0.30465 0.80831 1.00000
  Dy5 Dy 0.22054 0.77760 0.99814 1.00000
  Dy6 Dy 0.77946 0.22240 0.00186 1.00000
  Dy7 Dy 0.77946 0.77760 0.55707 1.00000
  Dy8 Dy 0.22054 0.22240 0.44293 1.00000
  Dy9 Dy 0.30525 0.99370 0.68845 1.00000
  Dy10 Dy 0.69475 0.00630 0.31155 1.00000
  Dy11 Dy 0.69475 0.38320 0.68845 1.00000
  Dy12 Dy 0.30525 0.61680 0.31155 1.00000
  Ni1 Ni 0.50000 0.38075 0.88075 1.00000
  Ni2 Ni 0.50000 0.61925 0.11925 1.00000
  Ni3 Ni 0.37100 1.00000 0.37100 1.00000
  Ni4 Ni 0.62900 0.00000 0.62900 1.00000
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