Navigation

HEAS Data Platform · Materials Science Database

NiPd3Rh

Alexandria ALEX

Alex-ID: agm005803989 · Space group: R-3 (#148)

Basic Information

Formula
NiPd3Rh
Alex-ID
agm005803989
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
152.22
ų
Cell a
7.5046
Å
Cell b
7.5046
Å
Cell c
5.3399
Å
α angle
45.36
°
β angle
45.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd3Rh
Ni
2.00 · 20.0%
Pd
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
0.2810
eV/atom
Corrected total energy
-54.6175
eV
Raw total energy
-54.6175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.6897
Total magnetisation
4.8948
μB

Additional Information

Prototype ID

ABC3_1104_spg167

Decomposition

Ni Pd Rh

Computed at

2023-07-04 23:04:35.400079

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: agm005803989).

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 agm005803989
data_agm005803989
_cell_length_a     7.50464
_cell_length_b     7.50459
_cell_length_c     5.33990
_cell_angle_alpha  45.35574
_cell_angle_beta   45.35546
_cell_angle_gamma  59.99954
_cell_volume       152.22471
_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 0.62067 0.62066 0.13800 1.00000
  Ni2 Ni 0.37933 0.37934 0.86200 1.00000
  Pd1 Pd 0.25990 0.92572 0.24124 1.00000
  Pd2 Pd 0.92572 0.57315 0.24124 1.00000
  Pd3 Pd 0.57315 0.25989 0.24124 1.00000
  Pd4 Pd 0.74010 0.07428 0.75876 1.00000
  Pd5 Pd 0.07428 0.42685 0.75876 1.00000
  Pd6 Pd 0.42685 0.74011 0.75876 1.00000
  Rh1 Rh 0.87170 0.87169 0.38492 1.00000
  Rh2 Rh 0.12830 0.12831 0.61508 1.00000
Get direct link