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Nd3Al8Pd3

Alexandria ALEX

Alex-ID: agm005684636 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Al8Pd3
Alex-ID
agm005684636
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.23
ų
Cell a
4.5295
Å
Cell b
8.3145
Å
Cell c
8.4103
Å
α angle
65.69
°
β angle
74.38
°
γ angle
74.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al8Pd3
Nd
3.00 · 21.4%
Al
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.6734
eV/atom
Corrected total energy
-69.2876
eV
Raw total energy
-69.2876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

NdAl3Pd Nd3Al7Pd2 NdAl3Pd2

Computed at

2023-06-29 09:21:56.022262

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: agm005684636).

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 agm005684636
data_agm005684636
_cell_length_a     4.52946
_cell_length_b     8.31448
_cell_length_c     8.41031
_cell_angle_alpha  65.68678
_cell_angle_beta   74.37856
_cell_angle_gamma  74.19383
_cell_volume       273.23222
_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 0.28657 0.72959 0.69727 1.00000
  Nd2 Nd 0.71343 0.27041 0.30273 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13168 0.15781 0.57883 1.00000
  Al2 Al 0.86832 0.84219 0.42117 1.00000
  Al3 Al 0.85122 0.43696 0.86060 1.00000
  Al4 Al 0.14878 0.56304 0.13940 1.00000
  Al5 Al 0.50683 0.66212 0.32422 1.00000
  Al6 Al 0.49317 0.33788 0.67578 1.00000
  Al7 Al 0.34970 0.02025 0.28036 1.00000
  Al8 Al 0.65030 0.97975 0.71964 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65365 0.69407 0.99863 1.00000
  Pd3 Pd 0.34635 0.30593 0.00137 1.00000
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