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Nd3Al4

Alexandria ALEX

Alex-ID: agm005534166 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3Al4
Alex-ID
agm005534166
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
355.99
ų
Cell a
4.4889
Å
Cell b
6.1177
Å
Cell c
13.9346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al4
Nd
6.00 · 42.9%
Al
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.3698
eV/atom
Corrected total energy
-63.7756
eV
Raw total energy
-63.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.6641
Total magnetisation
0.0364
μB

Additional Information

Prototype ID

A3B4_387_spg63

Decomposition

NdAl NdAl2

Computed at

2023-05-28 09:23:51.316521

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: agm005534166).

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 agm005534166
data_agm005534166
_cell_length_a     4.48889
_cell_length_b     6.11767
_cell_length_c     13.93465
_cell_angle_alpha  89.99994
_cell_angle_beta   90.00001
_cell_angle_gamma  111.52022
_cell_volume       355.99034
_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 0.72501 0.45000 0.10307 1.00000
  Nd2 Nd 0.27728 0.55458 0.89762 1.00000
  Nd3 Nd 0.72506 0.45009 0.39764 1.00000
  Nd4 Nd 0.27732 0.55468 0.60308 1.00000
  Nd5 Nd 0.01911 0.03821 0.25034 1.00000
  Nd6 Nd 0.98323 0.96646 0.75033 1.00000
  Al1 Al 0.30408 0.60806 0.25035 1.00000
  Al2 Al 0.69821 0.39651 0.75035 1.00000
  Al3 Al 0.43701 0.87396 0.09500 1.00000
  Al4 Al 0.00109 0.00219 0.00031 1.00000
  Al5 Al 0.43706 0.87405 0.40567 1.00000
  Al6 Al 0.56525 0.13055 0.90566 1.00000
  Al7 Al 0.00117 0.00234 0.50036 1.00000
  Al8 Al 0.56529 0.13065 0.59501 1.00000
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