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HEAS Data Platform · Materials Science Database

Ni6PdRh

Alexandria ALEX

Alex-ID: agm003771981 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ni6PdRh
Alex-ID
agm003771981
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
96.06
ų
Cell a
3.6328
Å
Cell b
3.6328
Å
Cell c
7.2789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6PdRh
Ni
6.00 · 75.0%
Pd
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-46.9790
eV
Raw total energy
-46.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.6625
Total magnetisation
5.1858
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Ni Pd Rh

Computed at

2022-04-20 04:46:10.501130

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: agm003771981).

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 agm003771981
data_agm003771981
_cell_length_a     3.63278
_cell_length_b     3.63278
_cell_length_c     7.27887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.05974
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.25366 1.00000
  Ni4 Ni 0.50000 0.00000 0.74634 1.00000
  Ni5 Ni 0.00000 0.50000 0.25366 1.00000
  Ni6 Ni 0.00000 0.50000 0.74634 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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