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NdDy5Al6

Alexandria ALEX

Alex-ID: agm006117211 · Space group: Cmmm (#65)

Basic Information

Formula
NdDy5Al6
Alex-ID
agm006117211
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.73
ų
Cell a
5.1100
Å
Cell b
7.2623
Å
Cell c
8.0869
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy5Al6
Nd
1.00 · 8.3%
Al
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.3857
eV/atom
Corrected total energy
-54.8932
eV
Raw total energy
-54.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.3376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

DyAl NdAl

Computed at

2023-08-17 07:19:16.138183

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: agm006117211).

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 agm006117211
data_agm006117211
_cell_length_a     5.10995
_cell_length_b     7.26235
_cell_length_c     8.08689
_cell_angle_alpha  90.00049
_cell_angle_beta   71.58241
_cell_angle_gamma  90.00155
_cell_volume       284.73468
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83059 0.74453 0.33882 1.00000
  Al2 Al 0.83058 0.25547 0.33882 1.00000
  Al3 Al 0.50002 0.25394 0.00000 1.00000
  Al4 Al 0.49998 0.74606 1.00000 1.00000
  Al5 Al 0.16942 0.74453 0.66118 1.00000
  Al6 Al 0.16941 0.25547 0.66118 1.00000
  Dy1 Dy 0.66421 0.50000 0.67158 1.00000
  Dy2 Dy 0.33240 0.00000 0.33519 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66760 1.00000 0.66481 1.00000
  Dy5 Dy 0.33579 0.50000 0.32842 1.00000
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