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ReNi3Pd2

Alexandria ALEX

Alex-ID: agm005663565 · Space group: C2/c (#15)

Basic Information

Formula
ReNi3Pd2
Alex-ID
agm005663565
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
157.24
ų
Cell a
5.2856
Å
Cell b
4.5788
Å
Cell c
7.0151
Å
α angle
90.99
°
β angle
112.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReNi3Pd2
Re
2.00 · 16.7%
Ni
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-79.9557
eV
Raw total energy
-79.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
16.3598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

ReNi4 Re3Ni Pd

Computed at

2023-08-23 09:29:07.702824

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: agm005663565).

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 agm005663565
data_agm005663565
_cell_length_a     5.28560
_cell_length_b     4.57884
_cell_length_c     7.01509
_cell_angle_alpha  90.98739
_cell_angle_beta   112.13129
_cell_angle_gamma  89.99998
_cell_volume       157.24282
_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 0.87831 0.25000 0.00000 1.00000
  Re2 Re 0.12169 0.75000 1.00000 1.00000
  Ni1 Ni 0.61940 0.75000 0.00000 1.00000
  Ni2 Ni 0.38060 0.25000 1.00000 1.00000
  Ni3 Ni 0.71877 0.90925 0.68104 1.00000
  Ni4 Ni 0.03773 0.59075 0.31896 1.00000
  Ni5 Ni 0.96227 0.40925 0.68104 1.00000
  Ni6 Ni 0.28123 0.09075 0.31896 1.00000
  Pd1 Pd 0.46347 0.40349 0.66693 1.00000
  Pd2 Pd 0.20346 0.90349 0.66693 1.00000
  Pd3 Pd 0.79654 0.09651 0.33307 1.00000
  Pd4 Pd 0.53653 0.59651 0.33307 1.00000
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