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Nd2DyAl3

Alexandria ALEX

Alex-ID: agm032747166 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2DyAl3
Alex-ID
agm032747166
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.28
ų
Cell a
8.2648
Å
Cell b
8.2648
Å
Cell c
3.6736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyAl3
Nd
2.00 · 33.3%
Dy
1.00 · 16.7%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.3560
eV/atom
Corrected total energy
-27.5211
eV
Raw total energy
-27.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1004
eV
DOS at Fermi level
2.6276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

DyAl NdAl

Computed at

2025-04-13 12:25:06

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: agm032747166).

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 agm032747166
data_agm032747166
_cell_length_a     8.26477
_cell_length_b     8.26477
_cell_length_c     3.67358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20970
_cell_volume       150.27830
_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 0.33156 0.66844 0.50000 1.00000
  Nd2 Nd 0.66844 0.33156 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.83929 0.16071 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.16071 0.83929 0.00000 1.00000
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