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Nd2Dy2Y2Al

Alexandria ALEX

Alex-ID: agm017675558 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Dy2Y2Al
Alex-ID
agm017675558
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.15
ų
Cell a
16.7864
Å
Cell b
16.7864
Å
Cell c
16.7864
Å
α angle
167.71
°
β angle
167.71
°
γ angle
17.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Y2Al
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-36.1202
eV
Raw total energy
-36.1202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5580
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Nd3Dy5 Y2Al Nd

Computed at

2025-06-07 17:26:23

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: agm017675558).

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 agm017675558
data_agm017675558
_cell_length_a     16.78638
_cell_length_b     16.78638
_cell_length_c     16.78638
_cell_angle_alpha  167.71453
_cell_angle_beta   167.71453
_cell_angle_gamma  17.40789
_cell_volume       214.14823
_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 0.70957 0.70957 1.00000 1.00000
  Nd2 Nd 0.29043 0.29043 0.00000 1.00000
  Dy1 Dy 0.86686 0.86686 1.00000 1.00000
  Dy2 Dy 0.13314 0.13314 0.00000 1.00000
  Y1 Y 0.55614 0.55614 0.00000 1.00000
  Y2 Y 0.44386 0.44386 1.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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