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Nd3Al7Pd4

Alexandria ALEX

Alex-ID: agm005704749 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Al7Pd4
Alex-ID
agm005704749
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.15
ų
Cell a
4.3580
Å
Cell b
8.2490
Å
Cell c
8.5318
Å
α angle
69.26
°
β angle
75.20
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al7Pd4
Nd
3.00 · 21.4%
Al
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.7619
eV/atom
Corrected total energy
-71.9733
eV
Raw total energy
-71.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
7.5908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Nd3Al7Pd2 NdAlPd NdAl3Pd2

Computed at

2023-06-29 15:51:49.201764

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: agm005704749).

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 agm005704749
data_agm005704749
_cell_length_a     4.35798
_cell_length_b     8.24898
_cell_length_c     8.53179
_cell_angle_alpha  69.25792
_cell_angle_beta   75.20293
_cell_angle_gamma  74.68341
_cell_volume       272.15110
_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 0.30966 0.18838 0.19229 1.00000
  Nd2 Nd 0.69034 0.81162 0.80771 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31988 0.83411 0.52614 1.00000
  Al2 Al 0.49643 0.21401 0.79314 1.00000
  Al3 Al 0.84839 0.37947 0.92375 1.00000
  Al4 Al 0.68012 0.16589 0.47386 1.00000
  Al5 Al 0.15161 0.62053 0.07625 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50357 0.78599 0.20686 1.00000
  Pd1 Pd 0.66000 0.46666 0.21334 1.00000
  Pd2 Pd 0.34000 0.53334 0.78666 1.00000
  Pd3 Pd 0.88044 0.89378 0.34533 1.00000
  Pd4 Pd 0.11956 0.10622 0.65467 1.00000
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