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Nd5Al3

Alexandria ALEX

Alex-ID: agm003290983 · Space group: I4/mcm (#140)

Basic Information

Formula
Nd5Al3
Alex-ID
agm003290983
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
457.23
ų
Cell a
5.9016
Å
Cell b
9.2835
Å
Cell c
9.2835
Å
α angle
84.20
°
β angle
71.47
°
γ angle
71.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Al3
Nd
10.00 · 62.5%
Al
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.2569
eV/atom
Corrected total energy
-74.3070
eV
Raw total energy
-74.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5870
Total magnetisation
0.1470
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

NdAl Nd

Computed at

2022-01-16 18:09:19.734420

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: agm003290983).

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 agm003290983
data_agm003290983
_cell_length_a     5.90163
_cell_length_b     9.28348
_cell_length_c     9.28348
_cell_angle_alpha  84.20134
_cell_angle_beta   71.46663
_cell_angle_gamma  71.46663
_cell_volume       457.23272
_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 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.75000 0.50000 0.50000 1.00000
  Nd3 Nd 0.91489 0.86544 0.30479 1.00000
  Nd4 Nd 0.08511 0.13456 0.69521 1.00000
  Nd5 Nd 0.41488 0.30479 0.86544 1.00000
  Nd6 Nd 0.58512 0.69521 0.13456 1.00000
  Nd7 Nd 0.71967 0.86544 0.69521 1.00000
  Nd8 Nd 0.28033 0.13456 0.30479 1.00000
  Nd9 Nd 0.78032 0.30479 0.13456 1.00000
  Nd10 Nd 0.21968 0.69521 0.86544 1.00000
  Al1 Al 0.25000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.00000 0.00000 1.00000
  Al3 Al 0.83926 0.50000 0.82147 1.00000
  Al4 Al 0.16074 0.50000 0.17853 1.00000
  Al5 Al 0.33927 0.82147 0.50000 1.00000
  Al6 Al 0.66073 0.17853 0.50000 1.00000
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