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Nd(DyAl2)2

Alexandria ALEX

Alex-ID: agm014024902 · Space group: Immm (#71)

Basic Information

Formula
Nd(DyAl2)2
Alex-ID
agm014024902
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.23
ų
Cell a
10.2946
Å
Cell b
10.2946
Å
Cell c
10.2946
Å
α angle
159.15
°
β angle
154.64
°
γ angle
33.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(DyAl2)2
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.4211
eV/atom
Corrected total energy
-31.9098
eV
Raw total energy
-31.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.5619
Total magnetisation
0.7086
μB

Additional Information

Prototype ID

AB2C4_420_spg2

Decomposition

DyAl DyAl2 NdAl

Computed at

2025-06-08 13:58:46

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: agm014024902).

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 agm014024902
data_agm014024902
_cell_length_a     10.29461
_cell_length_b     10.29461
_cell_length_c     10.29461
_cell_angle_alpha  159.14667
_cell_angle_beta   154.63559
_cell_angle_gamma  33.06036
_cell_volume       166.22718
_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 0.50000 0.00000 1.00000
  Dy1 Dy 0.80533 0.30533 0.50000 1.00000
  Dy2 Dy 0.19467 0.69467 0.50000 1.00000
  Al1 Al 0.64155 0.14155 0.50000 1.00000
  Al2 Al 0.35845 0.85845 0.50000 1.00000
  Al3 Al 0.06757 0.06757 0.00000 1.00000
  Al4 Al 0.93243 0.93243 0.00000 1.00000
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