Navigation

HEAS Data Platform · Materials Science Database

AlNiPd4

Alexandria ALEX

Alex-ID: agm003745554 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AlNiPd4
Alex-ID
agm003745554
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.32
ų
Cell a
10.5289
Å
Cell b
4.0405
Å
Cell c
4.0507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNiPd4
Al
2.00 · 16.7%
Ni
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.4224
eV/atom
Corrected total energy
-65.6703
eV
Raw total energy
-65.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
11.7051
Total magnetisation
2.0387
μB

Additional Information

Prototype ID

ABC4_1151_spg65

Decomposition

Al3Pd7 AlPd5 Ni

Computed at

2022-04-21 17:28:36.049550

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: agm003745554).

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 agm003745554
data_agm003745554
_cell_length_a     10.52885
_cell_length_b     4.04050
_cell_length_c     4.05065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00053
_cell_angle_gamma  90.00000
_cell_volume       172.32235
_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 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.84595 0.50000 1.00000 1.00000
  Pd2 Pd 0.65405 1.00000 0.00000 1.00000
  Pd3 Pd 0.34538 0.50000 0.50000 1.00000
  Pd4 Pd 0.15462 0.00000 0.50000 1.00000
  Pd5 Pd 0.15405 0.50000 0.00000 1.00000
  Pd6 Pd 0.34595 0.00000 1.00000 1.00000
  Pd7 Pd 0.65462 0.50000 0.50000 1.00000
  Pd8 Pd 0.84538 1.00000 0.50000 1.00000
Get direct link