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AlNiPd

Alexandria ALEX

Alex-ID: agm005679441 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AlNiPd
Alex-ID
agm005679441
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
81.60
ų
Cell a
3.5412
Å
Cell b
3.5412
Å
Cell c
6.5071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNiPd
Al
2.00 · 33.3%
Ni
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.5961
eV/atom
Corrected total energy
-33.0209
eV
Raw total energy
-33.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
3.1793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Al3Ni5 Al5Ni11 AlPd2

Computed at

2023-06-16 20:43:25.810047

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: agm005679441).

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 agm005679441
data_agm005679441
_cell_length_a     3.54117
_cell_length_b     3.54117
_cell_length_c     6.50713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.59862
_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
  Al1 Al 0.00000 0.50000 0.24590 1.00000
  Al2 Al 0.50000 0.00000 0.75410 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.85791 1.00000
  Pd2 Pd 0.50000 0.00000 0.14209 1.00000
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