Navigation

HEAS Data Platform · Materials Science Database

ReNiPd

Alexandria ALEX

Alex-ID: agm005686974 · Space group: P-1 (#2)

Basic Information

Formula
ReNiPd
Alex-ID
agm005686974
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.33
ų
Cell a
4.6499
Å
Cell b
2.7207
Å
Cell c
10.0779
Å
α angle
97.63
°
β angle
138.14
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReNiPd
Re
2.00 · 33.3%
Ni
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
0.0702
eV/atom
Corrected total energy
-46.4287
eV
Raw total energy
-46.4287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
6.8916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_741_spg8

Decomposition

ReNi4 Re3Ni Pd

Computed at

2023-06-17 23:50:07.996616

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: agm005686974).

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 agm005686974
data_agm005686974
_cell_length_a     4.64994
_cell_length_b     2.72074
_cell_length_c     10.07785
_cell_angle_alpha  97.62791
_cell_angle_beta   138.14420
_cell_angle_gamma  90.11340
_cell_volume       83.33486
_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
  Re1 Re 0.75421 0.76171 0.50081 1.00000
  Re2 Re 0.24579 0.23829 0.49919 1.00000
  Ni1 Ni 0.57870 0.58948 0.18883 1.00000
  Ni2 Ni 0.42130 0.41052 0.81117 1.00000
  Pd1 Pd 0.02092 0.07924 0.15417 1.00000
  Pd2 Pd 0.97908 0.92076 0.84583 1.00000
Get direct link