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NdDy6Y

Alexandria ALEX

Alex-ID: agm005758958 · Space group: P4/mmm (#123)

Basic Information

Formula
NdDy6Y
Alex-ID
agm005758958
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
255.99
ų
Cell a
5.0332
Å
Cell b
7.1317
Å
Cell c
7.1317
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy6Y
Nd
1.00 · 12.5%
Dy
6.00 · 75.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-38.7129
eV
Raw total energy
-38.7129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

NdDy4Y NdDy8 Dy5Y

Computed at

2023-07-25 08:24:30.164803

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: agm005758958).

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 agm005758958
data_agm005758958
_cell_length_a     5.03316
_cell_length_b     7.13169
_cell_length_c     7.13169
_cell_angle_alpha  89.98990
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.99189
_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 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.25089 0.25089 1.00000
  Dy4 Dy 0.00000 0.74911 0.74911 1.00000
  Dy5 Dy 0.00000 0.74913 0.25087 1.00000
  Dy6 Dy 0.00000 0.25087 0.74913 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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