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Nd12DyAl3

Alexandria ALEX

Alex-ID: agm005928124 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd12DyAl3
Alex-ID
agm005928124
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
490.34
ų
Cell a
4.9363
Å
Cell b
4.9363
Å
Cell c
20.1228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12DyAl3
Nd
12.00 · 75.0%
Dy
1.00 · 6.3%
Al
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.1077
eV/atom
Corrected total energy
-74.8323
eV
Raw total energy
-74.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

DyAl Nd NdAl

Computed at

2023-07-19 10:18:19.876389

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: agm005928124).

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 agm005928124
data_agm005928124
_cell_length_a     4.93634
_cell_length_b     4.93634
_cell_length_c     20.12280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.34095
_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
  Nd2 Nd 0.50000 0.50000 0.25701 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.74299 1.00000
  Nd5 Nd 0.50000 0.00000 0.13450 1.00000
  Nd6 Nd 0.50000 0.00000 0.37819 1.00000
  Nd7 Nd 0.50000 0.00000 0.62181 1.00000
  Nd8 Nd 0.50000 0.00000 0.86550 1.00000
  Nd9 Nd 0.00000 0.50000 0.13450 1.00000
  Nd10 Nd 0.00000 0.50000 0.37819 1.00000
  Nd11 Nd 0.00000 0.50000 0.62181 1.00000
  Nd12 Nd 0.00000 0.50000 0.86550 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.25722 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.74278 1.00000
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