Navigation

HEAS Data Platform · Materials Science Database

Ni2Ir2Pd

Alexandria ALEX

Alex-ID: agm034507541 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni2Ir2Pd
Alex-ID
agm034507541
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.76
ų
Cell a
9.3011
Å
Cell b
9.3011
Å
Cell c
9.3011
Å
α angle
163.26
°
β angle
163.26
°
γ angle
23.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ir2Pd
Ni
2.00 · 40.0%
Ir
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-34.3608
eV
Raw total energy
-34.3608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.9694
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB2C2_114_spg10

Decomposition

NiIr Pd

Computed at

2025-04-16 17:01:00

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: agm034507541).

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 agm034507541
data_agm034507541
_cell_length_a     9.30111
_cell_length_b     9.30111
_cell_length_c     9.30111
_cell_angle_alpha  163.25733
_cell_angle_beta   163.25733
_cell_angle_gamma  23.76351
_cell_volume       66.75910
_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
  Ni1 Ni 0.60164 0.60164 0.00000 1.00000
  Ni2 Ni 0.39836 0.39836 0.00000 1.00000
  Ir1 Ir 0.80232 0.80232 0.00000 1.00000
  Ir2 Ir 0.19768 0.19768 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link