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Ni6Pd2Pt

Alexandria ALEX

Alex-ID: agm005691158 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Ni6Pd2Pt
Alex-ID
agm005691158
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
225.91
ų
Cell a
3.7512
Å
Cell b
7.7603
Å
Cell c
7.7605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6Pd2Pt
Ni
12.00 · 66.7%
Pd
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-102.1078
eV
Raw total energy
-102.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.4708
Total magnetisation
9.9881
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Ni3Pt Ni Pd

Computed at

2023-07-08 22:24:04.447200

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: agm005691158).

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 agm005691158
data_agm005691158
_cell_length_a     3.75123
_cell_length_b     7.76028
_cell_length_c     7.76045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00009
_cell_angle_gamma  89.99999
_cell_volume       225.91132
_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 0.00000 0.00779 0.15765 1.00000
  Ni2 Ni 0.99999 0.65766 0.50786 1.00000
  Ni3 Ni 0.99999 0.66422 0.83586 1.00000
  Ni4 Ni 0.50001 0.16422 0.66414 1.00000
  Ni5 Ni 0.50001 0.15766 0.99214 1.00000
  Ni6 Ni 0.50000 0.50779 0.34235 1.00000
  Ni7 Ni 1.00000 0.99221 0.84235 1.00000
  Ni8 Ni 0.00001 0.34234 0.49214 1.00000
  Ni9 Ni 0.00001 0.33578 0.16414 1.00000
  Ni10 Ni 0.49999 0.83578 0.33586 1.00000
  Ni11 Ni 0.49999 0.84234 0.00786 1.00000
  Ni12 Ni 0.50000 0.49221 0.65765 1.00000
  Pd1 Pd 0.00001 0.32323 0.82316 1.00000
  Pd2 Pd 0.49999 0.82323 0.67684 1.00000
  Pd3 Pd 0.50001 0.17677 0.32316 1.00000
  Pd4 Pd 0.99999 0.67677 0.17684 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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