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Nd2Dy4Al

Alexandria ALEX

Alex-ID: agm018501167 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Dy4Al
Alex-ID
agm018501167
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.41
ų
Cell a
16.9395
Å
Cell b
16.9395
Å
Cell c
16.9395
Å
α angle
167.93
°
β angle
167.93
°
γ angle
17.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Al
Nd
2.00 · 28.6%
Dy
4.00 · 57.1%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.0975
eV/atom
Corrected total energy
-32.3876
eV
Raw total energy
-32.3876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7089
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

Nd3Dy5 Dy2Al Nd

Computed at

2025-04-30 04:58:33

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: agm018501167).

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 agm018501167
data_agm018501167
_cell_length_a     16.93952
_cell_length_b     16.93952
_cell_length_c     16.93952
_cell_angle_alpha  167.93335
_cell_angle_beta   167.93335
_cell_angle_gamma  17.09665
_cell_volume       212.40935
_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 0.36523 0.36523 0.00000 1.00000
  Nd2 Nd 0.63477 0.63477 0.00000 1.00000
  Dy1 Dy 0.21275 0.21275 0.00000 1.00000
  Dy2 Dy 0.78725 0.78725 0.00000 1.00000
  Dy3 Dy 0.05646 0.05646 0.00000 1.00000
  Dy4 Dy 0.94354 0.94354 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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